CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191743_s0_p7 (2534080)

Formula C₄₉H₅₆FN₆O₉

MW 892.02

InChIKey JPYAVHNQCCVJJI-KNAMLBECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 121

Number_Heavy_Atoms 65

Number_Rings 8

Number_Bonds 128

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.67

logP 6.6515

PSA 186.77

MR 251.674

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.61164

PM7_Total_Energy_ev -11009.52119

PM7_Electronic_Energy_ev -155851.1483

PM7_Dipole_Debye 22.00999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.433

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 680.32

PM7_COSMO_Volue_cubic_ang 1059.23

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 10.433

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -7.0055

PM7_Electronigativity_ev 7.0055

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 7.159304194018964

OPENEYE_Name (2~{S})-~{N}-[4-[1-[3-[2-[[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]propyl]piperidin-1-ium-4-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCC[NH+]3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8

Canonical_SMILES O=C(COc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)NCCOCCC[N@@H+]1CC[C@@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/p+1/fC49H56FN6O9/h52-55H/q+1

InChI_3D 1S/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/p+1/t30-,31-,32-,41+/m0/s1

AuxInfo 1/1/N:42,1,44,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,34,35,12,46,45,36,37,47,48,11,43,49,40,38,21,18,19,41,16,14,13,17,39,20,24,26,15,27,25,22,23,65,50,55,54,51,53,52,58,60,61,59,56,57,64,63,62/E:(6,7)(8,9)(11,12)(13,14)(19,20)(24,25)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;;s44;;s44;s46;s27s40s42;s12d17;s24s25;s22s23s39;s36s37s45;s18s27;s26s46;d22;d23;d24;d25;d26;d27;s19s41;s20s43;s47s48;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s51;s54;s55;s53;/rC:18.89,-17.2141,0;19.3885,-18.0875,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.8843,-17.2031,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;18.8711,-18.95,0;17.8641,-18.939,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;17.377,-18.0657,0;;19.1717,-19.9111,0;17.5424,-19.8934,0;19.6046,-23.7934,0;17.9796,-23.1856,0;15.3969,-16.3108,0;4.8614,-5.5622,0;19.9568,-22.852,0;19.3186,-22.0821,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;18.3318,-22.2441,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;15.887,-17.1825,0;13.4565,-11.0921,0;12.9665,-10.2204,0;15.4167,-14.5789,0;13.9466,-11.9638,0;14.9267,-13.7072,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.6142,-23.965,0;18.3507,-20.4942,0;12.1089,-8.695,0;5.354,-6.4324,0;15.9068,-15.4506,0;20.1193,-20.2305,0;16.588,-20.192,0;20.2428,-24.5633,0;16.9928,-23.3476,0;14.397,-16.2994,0;5.3687,-4.7005,0;9.3642,-6.4666,0;16.377,-18.0542,0;14.4366,-12.8355,0;-.8653,-.5013,0;19.1435,-16.7831,0;19.8884,-18.093,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.6384,-16.7678,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;20.2808,-22.4712,0;20.3878,-23.1054,0;19.1522,-21.6106,0;19.7536,-21.8355,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;17.8402,-22.1524,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;15.4511,-17.4275,0;16.3228,-16.9375,0;13.0207,-11.3372,0;13.8924,-10.8471,0;13.4023,-9.9754,0;12.5306,-10.4655,0;14.9809,-14.8239,0;15.8526,-14.3339,0;13.5107,-12.2088,0;14.3824,-11.7188,0;15.3625,-13.4622,0;14.4908,-13.9522,0;3.3614,-5.5494,0;18.439,-24.4333,0;5.1003,-6.8633,0;16.4068,-15.4563,0;12.58,-8.5275,0;

Duplicates CHEMBL5191743_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p7.sdf

Formula	C₄₉H₅₆FN₆O₉
MW	892.02
InChIKey	JPYAVHNQCCVJJI-KNAMLBECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	121
Number_Heavy_Atoms	65
Number_Rings	8
Number_Bonds	128
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.67
logP	6.6515
PSA	186.77
MR	251.674
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.61164
PM7_Total_Energy_ev	-11009.52119
PM7_Electronic_Energy_ev	-155851.1483
PM7_Dipole_Debye	22.00999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.433
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	680.32
PM7_COSMO_Volue_cubic_ang	1059.23
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	10.433
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-7.0055
PM7_Electronigativity_ev	7.0055
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	7.159304194018964
OPENEYE_Name	(2~{S})-~{N}-[4-[1-[3-[2-[[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]propyl]piperidin-1-ium-4-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCC[NH+]3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8
Canonical_SMILES	O=C(COc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)NCCOCCC[N@@H+]1CC[C@@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/p+1/fC49H56FN6O9/h52-55H/q+1
InChI_3D	1S/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/p+1/t30-,31-,32-,41+/m0/s1
AuxInfo	1/1/N:42,1,44,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,34,35,12,46,45,36,37,47,48,11,43,49,40,38,21,18,19,41,16,14,13,17,39,20,24,26,15,27,25,22,23,65,50,55,54,51,53,52,58,60,61,59,56,57,64,63,62/E:(6,7)(8,9)(11,12)(13,14)(19,20)(24,25)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;;s44;;s44;s46;s27s40s42;s12d17;s24s25;s22s23s39;s36s37s45;s18s27;s26s46;d22;d23;d24;d25;d26;d27;s19s41;s20s43;s47s48;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s51;s54;s55;s53;/rC:18.89,-17.2141,0;19.3885,-18.0875,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.8843,-17.2031,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;18.8711,-18.95,0;17.8641,-18.939,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;17.377,-18.0657,0;;19.1717,-19.9111,0;17.5424,-19.8934,0;19.6046,-23.7934,0;17.9796,-23.1856,0;15.3969,-16.3108,0;4.8614,-5.5622,0;19.9568,-22.852,0;19.3186,-22.0821,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;18.3318,-22.2441,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;15.887,-17.1825,0;13.4565,-11.0921,0;12.9665,-10.2204,0;15.4167,-14.5789,0;13.9466,-11.9638,0;14.9267,-13.7072,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.6142,-23.965,0;18.3507,-20.4942,0;12.1089,-8.695,0;5.354,-6.4324,0;15.9068,-15.4506,0;20.1193,-20.2305,0;16.588,-20.192,0;20.2428,-24.5633,0;16.9928,-23.3476,0;14.397,-16.2994,0;5.3687,-4.7005,0;9.3642,-6.4666,0;16.377,-18.0542,0;14.4366,-12.8355,0;-.8653,-.5013,0;19.1435,-16.7831,0;19.8884,-18.093,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.6384,-16.7678,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;20.2808,-22.4712,0;20.3878,-23.1054,0;19.1522,-21.6106,0;19.7536,-21.8355,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;17.8402,-22.1524,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;15.4511,-17.4275,0;16.3228,-16.9375,0;13.0207,-11.3372,0;13.8924,-10.8471,0;13.4023,-9.9754,0;12.5306,-10.4655,0;14.9809,-14.8239,0;15.8526,-14.3339,0;13.5107,-12.2088,0;14.3824,-11.7188,0;15.3625,-13.4622,0;14.4908,-13.9522,0;3.3614,-5.5494,0;18.439,-24.4333,0;5.1003,-6.8633,0;16.4068,-15.4563,0;12.58,-8.5275,0;
Duplicates	CHEMBL5191743_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p7.sdf