CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197923_p7 (2540826)

Formula C₅₂H₆₅ClFN₆O₇S

MW 972.63

InChIKey NFWMUDFEXKCULE-PRUWGCHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 133

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 139

Rotat_Bonds 25

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7.49

logP 8.0779

PSA 197.06

MR 270.848

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.06735

PM7_Total_Energy_ev -11352.24793

PM7_Electronic_Energy_ev -165394.11119

PM7_Dipole_Debye 28.35981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.376

PM7_LUMO_Energy_ev -3.092

PM7_COSMO_Area_square_ang 776.41

PM7_COSMO_Volue_cubic_ang 1215.33

PM7_Electron_Affinity_ev 3.092

PM7_Ionization_Energy_ev 10.376

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -6.734

PM7_Electronigativity_ev 6.734

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 6.225529379461834

OPENEYE_Name 2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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+]CCOCCOCCOc4cc(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+]CCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/fC52H65ClFN6O7S/h56-57,59H/q+1

InChI_3D 1S/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/t32-,35-,36+,40-,45+,48-/m1/s1

AuxInfo 1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,48,49,47,46,10,11,32,43,33,13,51,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,50,27,25,26,52,68,66,53,58,57,54,56,55,62,61,59,60,64,65,63,67/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s48;s26;s27s36s39;s40s41s42s50;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s50;d25;d26;d27;s37;s20s46;s45s48;s47s49;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;s48;s49;s49;s50;s51;s56;s57;s58;s62;s58;/rC:18.9254,-12.4888,0;19.1008,-14.2149,0;17.9253,-12.5904,0;18.1007,-14.3165,0;.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;21.985,-12.5473,0;1.7371,0,0;19.508,-13.3015,0;2.6039,-.5053,0;17.5079,-13.5048,0;1.7414,1.0089,0;6.3539,-6.441,0;7.864,-5.5863,0;;8.3643,-6.4581,0;20.5029,-13.2004,0;21.1672,-13.9479,0;14.9332,-12.896,0;11.7029,-12.0922,0;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;13.3987,-14.0513,0;11.7861,-13.8772,0;2.5941,-2.2553,0;13.1921,-13.073,0;3.8763,-3.8038,0;12.5293,-14.5486,0;20.9543,-14.925,0;3.8529,-6.5537,0;8.7029,-12.0755,0;9.6973,-13.081,0;9.7085,-11.0811,0;16.5131,-13.6059,0;10.714,-10.0866,0;10.7196,-9.0867,0;9.7474,-4.0812,0;10.7474,-4.0867,0;10.7307,-7.0867,0;10.7362,-6.0867,0;10.7029,-12.0866,0;3.8614,-5.5537,0;9.7029,-12.0811,0;2.6125,1.5125,0;22.0836,-13.5441,0;12.198,-12.961,0;5.354,-6.4324,0;15.5182,-13.707,0;10.7084,-11.0866,0;15.343,-11.9839,0;12.2077,-11.2289,0;5.3687,-4.7005,0;11.226,-15.7164,0;8.7474,-4.0756,0;10.7251,-8.0867,0;10.7418,-5.0867,0;-.8653,-.5013,0;21.0034,-12.3344,0;9.3642,-6.4666,0;19.131,-12.033,0;19.3939,-14.62,0;17.634,-12.184,0;17.8972,-14.7732,0;.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;22.3583,-12.2147,0;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;13.6006,-14.5088,0;13.8745,-13.8979,0;11.3538,-13.6259,0;11.4913,-14.281,0;2.1024,-2.1648,0;13.1949,-12.573,0;4.3683,-3.8928,0;12.8219,-14.954,0;21.4428,-15.0314,0;20.4658,-14.8185,0;20.8478,-15.4135,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;8.7057,-11.5755,0;8.7001,-12.5755,0;8.2029,-12.0727,0;9.1973,-13.0783,0;10.1973,-13.0838,0;9.6946,-13.581,0;10.2085,-11.0838,0;9.2085,-11.0783,0;9.7112,-10.5811,0;16.4625,-13.1085,0;16.5636,-14.1034,0;10.214,-10.0839,0;11.214,-10.0894,0;11.2196,-9.0894,0;10.2196,-9.0839,0;9.7502,-3.5812,0;9.7446,-4.5812,0;11.2473,-4.0895,0;10.7501,-3.5867,0;10.2307,-7.0839,0;11.2307,-7.0895,0;11.2362,-6.0895,0;10.2362,-6.0839,0;10.7001,-12.5866,0;3.3614,-5.5494,0;5.1003,-6.8633,0;15.3132,-14.1631,0;10.2085,-11.0838,0;11.3288,-16.2057,0;11.2084,-11.0894,0;

Duplicates CHEMBL5197923_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p7.sdf

Formula	C₅₂H₆₅ClFN₆O₇S
MW	972.63
InChIKey	NFWMUDFEXKCULE-PRUWGCHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	133
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	139
Rotat_Bonds	25
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7.49
logP	8.0779
PSA	197.06
MR	270.848
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.06735
PM7_Total_Energy_ev	-11352.24793
PM7_Electronic_Energy_ev	-165394.11119
PM7_Dipole_Debye	28.35981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.376
PM7_LUMO_Energy_ev	-3.092
PM7_COSMO_Area_square_ang	776.41
PM7_COSMO_Volue_cubic_ang	1215.33
PM7_Electron_Affinity_ev	3.092
PM7_Ionization_Energy_ev	10.376
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-6.734
PM7_Electronigativity_ev	6.734
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	6.225529379461834
OPENEYE_Name	2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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+]CCOCCOCCOc4cc(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+]CCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/fC52H65ClFN6O7S/h56-57,59H/q+1
InChI_3D	1S/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/p+1/t32-,35-,36+,40-,45+,48-/m1/s1
AuxInfo	1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,48,49,47,46,10,11,32,43,33,13,51,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,50,27,25,26,52,68,66,53,58,57,54,56,55,62,61,59,60,64,65,63,67/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s48;s26;s27s36s39;s40s41s42s50;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s50;d25;d26;d27;s37;s20s46;s45s48;s47s49;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;s48;s49;s49;s50;s51;s56;s57;s58;s62;s58;/rC:18.9254,-12.4888,0;19.1008,-14.2149,0;17.9253,-12.5904,0;18.1007,-14.3165,0;.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;21.985,-12.5473,0;1.7371,0,0;19.508,-13.3015,0;2.6039,-.5053,0;17.5079,-13.5048,0;1.7414,1.0089,0;6.3539,-6.441,0;7.864,-5.5863,0;;8.3643,-6.4581,0;20.5029,-13.2004,0;21.1672,-13.9479,0;14.9332,-12.896,0;11.7029,-12.0922,0;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;13.3987,-14.0513,0;11.7861,-13.8772,0;2.5941,-2.2553,0;13.1921,-13.073,0;3.8763,-3.8038,0;12.5293,-14.5486,0;20.9543,-14.925,0;3.8529,-6.5537,0;8.7029,-12.0755,0;9.6973,-13.081,0;9.7085,-11.0811,0;16.5131,-13.6059,0;10.714,-10.0866,0;10.7196,-9.0867,0;9.7474,-4.0812,0;10.7474,-4.0867,0;10.7307,-7.0867,0;10.7362,-6.0867,0;10.7029,-12.0866,0;3.8614,-5.5537,0;9.7029,-12.0811,0;2.6125,1.5125,0;22.0836,-13.5441,0;12.198,-12.961,0;5.354,-6.4324,0;15.5182,-13.707,0;10.7084,-11.0866,0;15.343,-11.9839,0;12.2077,-11.2289,0;5.3687,-4.7005,0;11.226,-15.7164,0;8.7474,-4.0756,0;10.7251,-8.0867,0;10.7418,-5.0867,0;-.8653,-.5013,0;21.0034,-12.3344,0;9.3642,-6.4666,0;19.131,-12.033,0;19.3939,-14.62,0;17.634,-12.184,0;17.8972,-14.7732,0;.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;22.3583,-12.2147,0;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;13.6006,-14.5088,0;13.8745,-13.8979,0;11.3538,-13.6259,0;11.4913,-14.281,0;2.1024,-2.1648,0;13.1949,-12.573,0;4.3683,-3.8928,0;12.8219,-14.954,0;21.4428,-15.0314,0;20.4658,-14.8185,0;20.8478,-15.4135,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;8.7057,-11.5755,0;8.7001,-12.5755,0;8.2029,-12.0727,0;9.1973,-13.0783,0;10.1973,-13.0838,0;9.6946,-13.581,0;10.2085,-11.0838,0;9.2085,-11.0783,0;9.7112,-10.5811,0;16.4625,-13.1085,0;16.5636,-14.1034,0;10.214,-10.0839,0;11.214,-10.0894,0;11.2196,-9.0894,0;10.2196,-9.0839,0;9.7502,-3.5812,0;9.7446,-4.5812,0;11.2473,-4.0895,0;10.7501,-3.5867,0;10.2307,-7.0839,0;11.2307,-7.0895,0;11.2362,-6.0895,0;10.2362,-6.0839,0;10.7001,-12.5866,0;3.3614,-5.5494,0;5.1003,-6.8633,0;15.3132,-14.1631,0;10.2085,-11.0838,0;11.3288,-16.2057,0;11.2084,-11.0894,0;
Duplicates	CHEMBL5197923_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p7.sdf