CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192354_p7 (2534726)

Formula C₅₀H₆₁ClFN₆O₆S

MW 928.58

InChIKey GJZQXFKPQUZJDK-TZXJETHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 126

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 132

Rotat_Bonds 22

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.52

logP 8.0613

PSA 187.83

MR 260.149

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.36695

PM7_Total_Energy_ev -10757.63968

PM7_Electronic_Energy_ev -149194.15639

PM7_Dipole_Debye 24.28503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 750.68

PM7_COSMO_Volue_cubic_ang 1171.6

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -6.8865

PM7_Electronigativity_ev 6.8865

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 6.812797335152995

OPENEYE_Name 2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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+]CCOCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)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+]CCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/p+1/fC50H61ClFN6O6S/h54-55,57H/q+1

InChI_3D 1S/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/p+1/t30-,33-,34+,38-,43+,46-/m1/s1

AuxInfo 1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,47,46,10,11,32,43,33,13,49,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,48,27,25,26,50,65,63,51,56,55,52,54,53,60,59,57,58,62,61,64/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;d9;;s10;s1d2;s9d14;s3d4;s5s14;s6d11;s11;s7d10;s8d20;s15;d23;;;;;;s28;s29;;;s16s28s29;s25s32;s30s31;s32s33;s24;;;;;s17;;s44;;s46;s26;s27s36s39;s40s41s42s48;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s48;d25;d26;d27;s37;s20s46;s45s47;s21;s13s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s54;s55;s56;s60;s56;/rC:15.7738,3.4608,0;14.0477,3.2854,0;15.8754,2.4608,0;14.1493,2.2853,0;.8707,1.5185,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;15.1009,6.4461,0;1.7371,0,0;14.8604,3.868,0;2.6039,-.5053,0;15.0637,1.868,0;1.7414,1.0089,0;6.3539,-6.441,0;7.864,-5.5863,0;;8.3643,-6.4581,0;14.7593,4.8629,0;13.8934,5.3633,0;16.1781,-.5317,0;15.3742,-3.762,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;17.3334,-2.0662,0;17.1593,-3.6787,0;2.5941,-2.2553,0;16.355,-2.2727,0;3.8763,-3.8038,0;17.8307,-2.9355,0;12.9792,4.9581,0;3.8529,-6.5537,0;15.3576,-6.7619,0;16.3631,-5.7675,0;14.3631,-5.7564,0;15.1648,.8731,0;13.3687,-4.7508,0;12.3687,-4.7453,0;9.3688,-4.7286,0;10.3688,-4.7342,0;15.3687,-4.762,0;3.8614,-5.5537,0;15.3631,-5.7619,0;2.6125,1.5125,0;14.1046,6.3422,0;16.243,-3.2668,0;5.354,-6.4324,0;15.2659,-.1218,0;14.3687,-4.7564,0;16.9891,.0533,0;14.511,-3.2572,0;5.3687,-4.7005,0;18.9985,-4.2388,0;8.3688,-4.723,0;11.3687,-4.7397,0;-.8653,-.5013,0;15.5069,5.5274,0;9.3642,-6.4666,0;16.1789,3.7539,0;13.5919,3.491,0;16.3321,2.2572,0;13.7429,1.994,0;.8707,2.0185,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;15.3516,6.8787,0;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;17.7908,-1.8642,0;17.18,-1.5903,0;16.908,-4.111,0;17.5631,-3.9736,0;2.1024,-2.1648,0;15.855,-2.27,0;4.3683,-3.8928,0;18.2361,-2.6429,0;12.7766,5.4152,0;13.1818,4.501,0;12.5221,4.7555,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.8576,-6.7591,0;15.8575,-6.7647,0;15.3548,-7.2619,0;16.3603,-6.2675,0;16.3659,-5.2675,0;16.8631,-5.7703,0;14.3659,-5.2564,0;14.3604,-6.2564,0;13.8631,-5.7536,0;15.6623,.9236,0;14.6674,.8225,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3715,-4.2453,0;12.3659,-5.2453,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;15.8687,-4.7647,0;3.3614,-5.5494,0;5.1003,-6.8633,0;14.8604,-.4143,0;14.3659,-5.2564,0;19.4878,-4.1361,0;14.3715,-4.2564,0;

Duplicates CHEMBL5192354_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p7.sdf

Formula	C₅₀H₆₁ClFN₆O₆S
MW	928.58
InChIKey	GJZQXFKPQUZJDK-TZXJETHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	126
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	132
Rotat_Bonds	22
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.52
logP	8.0613
PSA	187.83
MR	260.149
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.36695
PM7_Total_Energy_ev	-10757.63968
PM7_Electronic_Energy_ev	-149194.15639
PM7_Dipole_Debye	24.28503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	750.68
PM7_COSMO_Volue_cubic_ang	1171.6
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-6.8865
PM7_Electronigativity_ev	6.8865
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	6.812797335152995
OPENEYE_Name	2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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+]CCOCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)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+]CCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/p+1/fC50H61ClFN6O6S/h54-55,57H/q+1
InChI_3D	1S/C50H60ClFN6O6S/c1-30(33-10-12-34(13-11-33)39-18-19-53-42-17-14-36(52)24-40(39)42)47(60)57-37-15-16-41(51)44(25-37)64-23-22-63-21-20-54-46(50(3,4)5)49(62)58-28-38(59)26-43(58)48(61)55-27-32-6-8-35(9-7-32)45-31(2)56-29-65-45/h6-9,14-19,24-25,29-30,33-34,38,43,46,54,59H,10-13,20-23,26-28H2,1-5H3,(H,55,61)(H,57,60)/p+1/t30-,33-,34+,38-,43+,46-/m1/s1
AuxInfo	1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,47,46,10,11,32,43,33,13,49,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,48,27,25,26,50,65,63,51,56,55,52,54,53,60,59,57,58,62,61,64/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;d9;;s10;s1d2;s9d14;s3d4;s5s14;s6d11;s11;s7d10;s8d20;s15;d23;;;;;;s28;s29;;;s16s28s29;s25s32;s30s31;s32s33;s24;;;;;s17;;s44;;s46;s26;s27s36s39;s40s41s42s48;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s48;d25;d26;d27;s37;s20s46;s45s47;s21;s13s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s54;s55;s56;s60;s56;/rC:15.7738,3.4608,0;14.0477,3.2854,0;15.8754,2.4608,0;14.1493,2.2853,0;.8707,1.5185,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;15.1009,6.4461,0;1.7371,0,0;14.8604,3.868,0;2.6039,-.5053,0;15.0637,1.868,0;1.7414,1.0089,0;6.3539,-6.441,0;7.864,-5.5863,0;;8.3643,-6.4581,0;14.7593,4.8629,0;13.8934,5.3633,0;16.1781,-.5317,0;15.3742,-3.762,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;17.3334,-2.0662,0;17.1593,-3.6787,0;2.5941,-2.2553,0;16.355,-2.2727,0;3.8763,-3.8038,0;17.8307,-2.9355,0;12.9792,4.9581,0;3.8529,-6.5537,0;15.3576,-6.7619,0;16.3631,-5.7675,0;14.3631,-5.7564,0;15.1648,.8731,0;13.3687,-4.7508,0;12.3687,-4.7453,0;9.3688,-4.7286,0;10.3688,-4.7342,0;15.3687,-4.762,0;3.8614,-5.5537,0;15.3631,-5.7619,0;2.6125,1.5125,0;14.1046,6.3422,0;16.243,-3.2668,0;5.354,-6.4324,0;15.2659,-.1218,0;14.3687,-4.7564,0;16.9891,.0533,0;14.511,-3.2572,0;5.3687,-4.7005,0;18.9985,-4.2388,0;8.3688,-4.723,0;11.3687,-4.7397,0;-.8653,-.5013,0;15.5069,5.5274,0;9.3642,-6.4666,0;16.1789,3.7539,0;13.5919,3.491,0;16.3321,2.2572,0;13.7429,1.994,0;.8707,2.0185,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;15.3516,6.8787,0;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;17.7908,-1.8642,0;17.18,-1.5903,0;16.908,-4.111,0;17.5631,-3.9736,0;2.1024,-2.1648,0;15.855,-2.27,0;4.3683,-3.8928,0;18.2361,-2.6429,0;12.7766,5.4152,0;13.1818,4.501,0;12.5221,4.7555,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.8576,-6.7591,0;15.8575,-6.7647,0;15.3548,-7.2619,0;16.3603,-6.2675,0;16.3659,-5.2675,0;16.8631,-5.7703,0;14.3659,-5.2564,0;14.3604,-6.2564,0;13.8631,-5.7536,0;15.6623,.9236,0;14.6674,.8225,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3715,-4.2453,0;12.3659,-5.2453,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;15.8687,-4.7647,0;3.3614,-5.5494,0;5.1003,-6.8633,0;14.8604,-.4143,0;14.3659,-5.2564,0;19.4878,-4.1361,0;14.3715,-4.2564,0;
Duplicates	CHEMBL5192354_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192354_p7.sdf