CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185369_p7 (2527152)

Formula C₅₆H₇₁FN₇O₇S

MW 1005.28

InChIKey KQKQVQJHAGEEBJ-BKXPULPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 143

Number_Heavy_Atoms 72

Number_Rings 8

Number_Bonds 150

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.66

logP 7.7269

PSA 208.14

MR 288.878

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.16163

PM7_Total_Energy_ev -11845.39351

PM7_Electronic_Energy_ev -173353.29678

PM7_Dipole_Debye 29.60232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.106

PM7_LUMO_Energy_ev -2.946

PM7_COSMO_Area_square_ang 826.98

PM7_COSMO_Volue_cubic_ang 1246.93

PM7_Electron_Affinity_ev 2.946

PM7_Ionization_Energy_ev 10.106

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -6.526

PM7_Electronigativity_ev 6.526

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 5.948139106145251

OPENEYE_Name 2-[3-[4-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]-1-piperidyl]-3-oxo-propoxy]ethyl-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]ammonium

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)[NH2+]CCOCCC(=O)N4CCC(CC4)Oc5ccc(cc5)NC(=O)C(C6CCC(CC6)c7ccnc8c7cc(cc8)F)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)[NH2+]CCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/p+1/fC56H71FN7O7S/h59-60,62H/q+1

InChI_3D 1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/p+1/t35-,38-,39+,43-,49+,52-/m1/s1

AuxInfo 1/1/N:45,44,46,47,48,3,4,1,2,31,32,29,30,10,6,7,8,9,5,11,33,34,50,13,51,36,37,52,53,12,35,49,38,14,55,24,18,41,39,16,22,20,43,21,42,17,15,19,40,26,23,54,28,25,27,56,71,57,63,62,58,61,59,60,68,65,67,64,66,70,69,72/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(26,27)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;;s29;s30;;;;s33;s34;;s17s29s30;s25s35;s31s32;s33s34;s35s38;s24;;;;;s18;s26;;s50;s51;s27;s28s41s45;s46s47s48s54;s13d19;d14s24;s26s36s37;s27s38s40;s20s28;s25s49;s51s54;d25;d26;d27;d28;s43;s21s42;s52s53;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s61;s62;s63;s68;s63;/rC:16.6477,-22.0194,0;17.862,-20.7802,0;15.9297,-21.3158,0;17.1441,-20.0766,0;.8707,1.5185,0;6.8482,-6.5627,0;6.863,-4.8277,0;7.8534,-6.5712,0;7.8682,-4.8363,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;19.7745,-23.1692,0;1.7371,0,0;17.6102,-21.748,0;2.6039,-.5053,0;16.1743,-20.3409,0;1.7414,1.0089,0;6.3581,-5.691,0;8.3685,-5.7081,0;;18.3244,-22.4479,0;18.1749,-23.4367,0;14.9949,-17.9725,0;13.3823,-7.9064,0;13.546,-14.9756,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;10.0225,-7.5737,0;10.6313,-5.9491,0;13.1252,-17.5323,0;10.9638,-7.9265,0;11.5726,-6.3018,0;12.2274,-16.1816,0;2.5983,-1.5053,0;13.7451,-16.7477,0;3.8805,-3.0538,0;9.861,-6.5868,0;12.1869,-17.1823,0;17.2878,-23.8982,0;3.8571,-5.8037,0;16.5053,-14.4826,0;15.6832,-15.6334,0;15.3546,-13.6605,0;15.4601,-19.6409,0;13.5466,-8.8928,0;14.2038,-12.8384,0;13.7109,-9.8792,0;14.0395,-11.852,0;14.5325,-14.8113,0;3.8656,-4.8037,0;15.5189,-14.647,0;2.6125,1.5125,0;19.0716,-23.8827,0;11.7436,-7.2923,0;13.1951,-15.912,0;5.3582,-5.6825,0;14.7459,-18.941,0;14.3681,-13.8249,0;15.9582,-17.704,0;14.1544,-7.2709,0;12.9105,-14.2035,0;5.3729,-3.9505,0;10.4555,-16.9278,0;9.3684,-5.7166,0;13.8752,-10.8656,0;-.8653,-.5013,0;19.3102,-22.2785,0;16.5238,-22.5038,0;18.3439,-20.6466,0;15.4485,-21.4515,0;17.2701,-19.5928,0;.8707,2.0185,0;6.5939,-6.9932,0;6.6161,-4.393,0;8.0984,-7.0071,0;8.1206,-4.4047,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;20.269,-23.2432,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;9.5225,-7.568,0;9.9305,-8.0652,0;10.885,-5.5182,0;10.2507,-5.6248,0;12.9029,-17.9802,0;13.5476,-17.7999,0;10.7088,-8.3566,0;11.3424,-8.253,0;12.0726,-6.3046,0;11.6631,-5.8101,0;12.144,-15.6886,0;11.7284,-16.2134,0;2.1066,-1.4148,0;14.1311,-16.4299,0;4.3725,-3.1428,0;9.3894,-6.7529,0;12.0625,-17.6666,0;17.5185,-24.3418,0;17.057,-23.4546,0;16.8442,-24.1289,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;16.4231,-13.9894,0;16.5874,-14.9759,0;16.9985,-14.4005,0;16.1764,-15.5512,0;15.19,-15.7155,0;15.7653,-16.1266,0;14.8613,-13.7427,0;15.8478,-13.5784,0;15.2724,-13.1673,0;15.8101,-19.2838,0;15.1101,-19.9981,0;14.0398,-8.8107,0;13.0534,-8.975,0;13.7106,-12.9206,0;14.697,-12.7563,0;14.2041,-9.7971,0;13.2177,-9.9614,0;13.5463,-11.9342,0;14.5327,-11.7699,0;14.6146,-15.3045,0;3.3656,-4.7994,0;5.1045,-6.1133,0;14.2643,-19.0753,0;13.8749,-13.907,0;10.1452,-17.3198,0;14.8613,-13.7427,0;

Duplicates CHEMBL5185369_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p7.sdf

Formula	C₅₆H₇₁FN₇O₇S
MW	1005.28
InChIKey	KQKQVQJHAGEEBJ-BKXPULPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	143
Number_Heavy_Atoms	72
Number_Rings	8
Number_Bonds	150
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.66
logP	7.7269
PSA	208.14
MR	288.878
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.16163
PM7_Total_Energy_ev	-11845.39351
PM7_Electronic_Energy_ev	-173353.29678
PM7_Dipole_Debye	29.60232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.106
PM7_LUMO_Energy_ev	-2.946
PM7_COSMO_Area_square_ang	826.98
PM7_COSMO_Volue_cubic_ang	1246.93
PM7_Electron_Affinity_ev	2.946
PM7_Ionization_Energy_ev	10.106
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-6.526
PM7_Electronigativity_ev	6.526
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	5.948139106145251
OPENEYE_Name	2-[3-[4-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]-1-piperidyl]-3-oxo-propoxy]ethyl-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]ammonium
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)[NH2+]CCOCCC(=O)N4CCC(CC4)Oc5ccc(cc5)NC(=O)C(C6CCC(CC6)c7ccnc8c7cc(cc8)F)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)[NH2+]CCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/p+1/fC56H71FN7O7S/h59-60,62H/q+1
InChI_3D	1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/p+1/t35-,38-,39+,43-,49+,52-/m1/s1
AuxInfo	1/1/N:45,44,46,47,48,3,4,1,2,31,32,29,30,10,6,7,8,9,5,11,33,34,50,13,51,36,37,52,53,12,35,49,38,14,55,24,18,41,39,16,22,20,43,21,42,17,15,19,40,26,23,54,28,25,27,56,71,57,63,62,58,61,59,60,68,65,67,64,66,70,69,72/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(26,27)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;;s29;s30;;;;s33;s34;;s17s29s30;s25s35;s31s32;s33s34;s35s38;s24;;;;;s18;s26;;s50;s51;s27;s28s41s45;s46s47s48s54;s13d19;d14s24;s26s36s37;s27s38s40;s20s28;s25s49;s51s54;d25;d26;d27;d28;s43;s21s42;s52s53;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s61;s62;s63;s68;s63;/rC:16.6477,-22.0194,0;17.862,-20.7802,0;15.9297,-21.3158,0;17.1441,-20.0766,0;.8707,1.5185,0;6.8482,-6.5627,0;6.863,-4.8277,0;7.8534,-6.5712,0;7.8682,-4.8363,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;19.7745,-23.1692,0;1.7371,0,0;17.6102,-21.748,0;2.6039,-.5053,0;16.1743,-20.3409,0;1.7414,1.0089,0;6.3581,-5.691,0;8.3685,-5.7081,0;;18.3244,-22.4479,0;18.1749,-23.4367,0;14.9949,-17.9725,0;13.3823,-7.9064,0;13.546,-14.9756,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;10.0225,-7.5737,0;10.6313,-5.9491,0;13.1252,-17.5323,0;10.9638,-7.9265,0;11.5726,-6.3018,0;12.2274,-16.1816,0;2.5983,-1.5053,0;13.7451,-16.7477,0;3.8805,-3.0538,0;9.861,-6.5868,0;12.1869,-17.1823,0;17.2878,-23.8982,0;3.8571,-5.8037,0;16.5053,-14.4826,0;15.6832,-15.6334,0;15.3546,-13.6605,0;15.4601,-19.6409,0;13.5466,-8.8928,0;14.2038,-12.8384,0;13.7109,-9.8792,0;14.0395,-11.852,0;14.5325,-14.8113,0;3.8656,-4.8037,0;15.5189,-14.647,0;2.6125,1.5125,0;19.0716,-23.8827,0;11.7436,-7.2923,0;13.1951,-15.912,0;5.3582,-5.6825,0;14.7459,-18.941,0;14.3681,-13.8249,0;15.9582,-17.704,0;14.1544,-7.2709,0;12.9105,-14.2035,0;5.3729,-3.9505,0;10.4555,-16.9278,0;9.3684,-5.7166,0;13.8752,-10.8656,0;-.8653,-.5013,0;19.3102,-22.2785,0;16.5238,-22.5038,0;18.3439,-20.6466,0;15.4485,-21.4515,0;17.2701,-19.5928,0;.8707,2.0185,0;6.5939,-6.9932,0;6.6161,-4.393,0;8.0984,-7.0071,0;8.1206,-4.4047,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;20.269,-23.2432,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;9.5225,-7.568,0;9.9305,-8.0652,0;10.885,-5.5182,0;10.2507,-5.6248,0;12.9029,-17.9802,0;13.5476,-17.7999,0;10.7088,-8.3566,0;11.3424,-8.253,0;12.0726,-6.3046,0;11.6631,-5.8101,0;12.144,-15.6886,0;11.7284,-16.2134,0;2.1066,-1.4148,0;14.1311,-16.4299,0;4.3725,-3.1428,0;9.3894,-6.7529,0;12.0625,-17.6666,0;17.5185,-24.3418,0;17.057,-23.4546,0;16.8442,-24.1289,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;16.4231,-13.9894,0;16.5874,-14.9759,0;16.9985,-14.4005,0;16.1764,-15.5512,0;15.19,-15.7155,0;15.7653,-16.1266,0;14.8613,-13.7427,0;15.8478,-13.5784,0;15.2724,-13.1673,0;15.8101,-19.2838,0;15.1101,-19.9981,0;14.0398,-8.8107,0;13.0534,-8.975,0;13.7106,-12.9206,0;14.697,-12.7563,0;14.2041,-9.7971,0;13.2177,-9.9614,0;13.5463,-11.9342,0;14.5327,-11.7699,0;14.6146,-15.3045,0;3.3656,-4.7994,0;5.1045,-6.1133,0;14.2643,-19.0753,0;13.8749,-13.907,0;10.1452,-17.3198,0;14.8613,-13.7427,0;
Duplicates	CHEMBL5185369_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p7.sdf