CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187037 (2528917)

Formula C₅₁H₅₇ClN₈O₅S

MW 929.58

InChIKey KXXLWFHHTLWJNO-LBOMUROKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 130

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 9.01

logP 9.2081

PSA 184.07

MR 267.161

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.164

PM7_Total_Energy_ev -10442.62054

PM7_Electronic_Energy_ev -151019.55919

PM7_Dipole_Debye 8.49479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 732.01

PM7_COSMO_Volue_cubic_ang 1148.91

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 6.821

PM7_Global_Hardness_ev 3.4105

PM7_Global_Softness_ev 0.2932121389825539

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -0.852625

PM7_Electrophilicity_ev 3.641001649318282

OPENEYE_Name 5-[4-[3-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]phenyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-benzamide

SMILES c1cc(ccc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c(cc([nH]c4=O)C)C)OCCCNC(=O)CC5c6nnc(n6-c7c(c(c(s7)C)C)C(=N5)c8ccc(cc8)Cl)C

Canonical_SMILES CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)OCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1

InChI 1/C51H57ClN8O5S/c1-8-59(39-18-22-64-23-19-39)44-26-37(25-41(32(44)5)49(62)54-28-42-29(2)24-30(3)55-50(42)63)35-12-16-40(17-13-35)65-21-9-20-53-45(61)27-43-48-58-57-34(7)60(48)51-46(31(4)33(6)66-51)47(56-43)36-10-14-38(52)15-11-36/h10-17,24-26,39,43H,8-9,18-23,27-28H2,1-7H3,(H,53,61)(H,54,62)(H,55,63)/f/h53-55H

InChI_3D 1S/C51H57ClN8O5S/c1-8-59(39-18-22-64-23-19-39)44-26-37(25-41(32(44)5)49(62)54-28-42-29(2)24-30(3)55-50(42)63)35-12-16-40(17-13-35)65-21-9-20-53-45(61)27-43-48-58-57-34(7)60(48)51-46(31(4)33(6)66-51)47(56-43)36-10-14-38(52)15-11-36/h10-17,24-26,39,43H,8-9,18-23,27-28H2,1-7H3,(H,53,61)(H,54,62)(H,55,63)/t43-/m0/s1

AuxInfo 1/1/N:45,43,44,39,40,41,42,49,48,3,4,1,2,7,8,5,6,33,34,50,51,35,36,25,9,10,47,46,27,29,16,17,21,24,11,13,12,20,38,19,15,28,37,18,32,14,26,23,31,30,22,66,58,57,56,54,53,52,59,55,62,61,60,63,64,65/E:(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s9;s14;d15;d10s17;s5d6;s7d8;d16;d14;;;;s13s14;s25;d27;d25;s28;s15;;;;s33;s34;s23;s33s34;s16;s17;s21;s24;s27;s29;;s28;s32s37;;s45;s48;s48;d23;d24s52;d26s37;s22s23s24;s29s30;s31s46;s32s50;s18s38s49;d30;d31;d32;s35s36;s19s51;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s56;s57;s58;/rC:6.7805,-1.7242,0;8.435,-1.2019,0;-3.2111,.2728,0;-2.1358,1.6343,0;6.4779,-.7657,0;8.1324,-.2433,0;-4,.8958,0;-2.9247,2.2573,0;7.3844,-3.6296,0;9.0398,-3.1097,0;7.7576,-1.9375,0;8.0586,-2.8911,0;-2.2831,.6452,0;-1.1263,-1.4261,0;7.6813,-4.5846,0;-2.0725,-1.7898,0;8.6624,-4.8032,0;9.3466,-4.0669,0;7.1523,-.0204,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;5.0618,-9.9909,0;-.9097,-.4394,0;5.7361,-9.2524,0;5.4391,-8.2974,0;4.0807,-9.7723,0;4.458,-8.0788,0;6.4957,-5.8718,0;2.2704,1.06,0;10.7986,-6.9528,0;11.7338,-5.4914,0;11.6453,-7.4946,0;12.5805,-6.0332,0;.9159,-.4326,0;10.8471,-5.9539,0;-2.9114,-1.2455,0;8.9593,-5.7581,0;-2.7958,-3.4321,0;.7186,-3.997,0;6.7121,-9.4698,0;3.4065,-10.5108,0;11.6755,-2.8112,0;6.1166,-7.5618,0;1.294,1.2761,0;4.8985,1.3654,0;10.9991,-3.5478,0;3.9221,1.5815,0;5.8748,1.1493,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;3.7738,-8.8151,0;6.794,-6.8263,0;2.9457,1.7975,0;10.3227,-4.2844,0;4.1611,-7.1239,0;5.52,-5.6529,0;2.5715,.1064,0;12.5405,-7.0376,0;6.8512,.9332,0;-1.0396,-3.064,0;-4.6456,2.511,0;6.4434,-2.0935,0;8.9231,-1.3106,0;-3.2826,-.2221,0;-1.671,1.8185,0;5.9894,-.6591,0;8.4711,.1244,0;-4.464,.7095,0;-2.8511,2.7519,0;6.8963,-3.5209,0;9.3769,-2.7404,0;5.2123,-10.4677,0;10.3109,-6.8426,0;10.6059,-7.4141,0;12.072,-5.1231,0;11.4294,-5.0947,0;11.306,-7.8619,0;11.9473,-7.8931,0;13.0688,-6.1405,0;12.7718,-5.5713,0;1.4159,-.4298,0;10.3512,-6.0177,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;9.4367,-5.6097,0;8.4818,-5.9065,0;9.1077,-6.2356,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;6.8209,-8.9818,0;6.6034,-9.9579,0;7.2002,-9.5786,0;3.7757,-10.8479,0;3.0372,-10.1737,0;3.0694,-10.8801,0;12.0437,-3.1494,0;11.3072,-2.4731,0;12.0137,-2.443,0;5.7488,-7.2231,0;6.4844,-7.9006,0;.8058,1.3841,0;1.4021,1.7643,0;5.0065,1.8536,0;4.7904,.8772,0;10.6308,-3.2096,0;11.3674,-3.886,0;3.8141,1.0933,0;4.0301,2.0696,0;5.9829,1.6375,0;5.7668,.6611,0;3.2858,-8.7064,0;7.2819,-6.9357,0;2.7952,2.2743,0;

Duplicates CHEMBL5187037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187037.sdf

Formula	C₅₁H₅₇ClN₈O₅S
MW	929.58
InChIKey	KXXLWFHHTLWJNO-LBOMUROKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	130
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	9.01
logP	9.2081
PSA	184.07
MR	267.161
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.164
PM7_Total_Energy_ev	-10442.62054
PM7_Electronic_Energy_ev	-151019.55919
PM7_Dipole_Debye	8.49479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	732.01
PM7_COSMO_Volue_cubic_ang	1148.91
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	6.821
PM7_Global_Hardness_ev	3.4105
PM7_Global_Softness_ev	0.2932121389825539
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-0.852625
PM7_Electrophilicity_ev	3.641001649318282
OPENEYE_Name	5-[4-[3-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]phenyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-benzamide
SMILES	c1cc(ccc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c(cc([nH]c4=O)C)C)OCCCNC(=O)CC5c6nnc(n6-c7c(c(c(s7)C)C)C(=N5)c8ccc(cc8)Cl)C
Canonical_SMILES	CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)OCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1
InChI	1/C51H57ClN8O5S/c1-8-59(39-18-22-64-23-19-39)44-26-37(25-41(32(44)5)49(62)54-28-42-29(2)24-30(3)55-50(42)63)35-12-16-40(17-13-35)65-21-9-20-53-45(61)27-43-48-58-57-34(7)60(48)51-46(31(4)33(6)66-51)47(56-43)36-10-14-38(52)15-11-36/h10-17,24-26,39,43H,8-9,18-23,27-28H2,1-7H3,(H,53,61)(H,54,62)(H,55,63)/f/h53-55H
InChI_3D	1S/C51H57ClN8O5S/c1-8-59(39-18-22-64-23-19-39)44-26-37(25-41(32(44)5)49(62)54-28-42-29(2)24-30(3)55-50(42)63)35-12-16-40(17-13-35)65-21-9-20-53-45(61)27-43-48-58-57-34(7)60(48)51-46(31(4)33(6)66-51)47(56-43)36-10-14-38(52)15-11-36/h10-17,24-26,39,43H,8-9,18-23,27-28H2,1-7H3,(H,53,61)(H,54,62)(H,55,63)/t43-/m0/s1
AuxInfo	1/1/N:45,43,44,39,40,41,42,49,48,3,4,1,2,7,8,5,6,33,34,50,51,35,36,25,9,10,47,46,27,29,16,17,21,24,11,13,12,20,38,19,15,28,37,18,32,14,26,23,31,30,22,66,58,57,56,54,53,52,59,55,62,61,60,63,64,65/E:(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s9;s14;d15;d10s17;s5d6;s7d8;d16;d14;;;;s13s14;s25;d27;d25;s28;s15;;;;s33;s34;s23;s33s34;s16;s17;s21;s24;s27;s29;;s28;s32s37;;s45;s48;s48;d23;d24s52;d26s37;s22s23s24;s29s30;s31s46;s32s50;s18s38s49;d30;d31;d32;s35s36;s19s51;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s56;s57;s58;/rC:6.7805,-1.7242,0;8.435,-1.2019,0;-3.2111,.2728,0;-2.1358,1.6343,0;6.4779,-.7657,0;8.1324,-.2433,0;-4,.8958,0;-2.9247,2.2573,0;7.3844,-3.6296,0;9.0398,-3.1097,0;7.7576,-1.9375,0;8.0586,-2.8911,0;-2.2831,.6452,0;-1.1263,-1.4261,0;7.6813,-4.5846,0;-2.0725,-1.7898,0;8.6624,-4.8032,0;9.3466,-4.0669,0;7.1523,-.0204,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;5.0618,-9.9909,0;-.9097,-.4394,0;5.7361,-9.2524,0;5.4391,-8.2974,0;4.0807,-9.7723,0;4.458,-8.0788,0;6.4957,-5.8718,0;2.2704,1.06,0;10.7986,-6.9528,0;11.7338,-5.4914,0;11.6453,-7.4946,0;12.5805,-6.0332,0;.9159,-.4326,0;10.8471,-5.9539,0;-2.9114,-1.2455,0;8.9593,-5.7581,0;-2.7958,-3.4321,0;.7186,-3.997,0;6.7121,-9.4698,0;3.4065,-10.5108,0;11.6755,-2.8112,0;6.1166,-7.5618,0;1.294,1.2761,0;4.8985,1.3654,0;10.9991,-3.5478,0;3.9221,1.5815,0;5.8748,1.1493,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;3.7738,-8.8151,0;6.794,-6.8263,0;2.9457,1.7975,0;10.3227,-4.2844,0;4.1611,-7.1239,0;5.52,-5.6529,0;2.5715,.1064,0;12.5405,-7.0376,0;6.8512,.9332,0;-1.0396,-3.064,0;-4.6456,2.511,0;6.4434,-2.0935,0;8.9231,-1.3106,0;-3.2826,-.2221,0;-1.671,1.8185,0;5.9894,-.6591,0;8.4711,.1244,0;-4.464,.7095,0;-2.8511,2.7519,0;6.8963,-3.5209,0;9.3769,-2.7404,0;5.2123,-10.4677,0;10.3109,-6.8426,0;10.6059,-7.4141,0;12.072,-5.1231,0;11.4294,-5.0947,0;11.306,-7.8619,0;11.9473,-7.8931,0;13.0688,-6.1405,0;12.7718,-5.5713,0;1.4159,-.4298,0;10.3512,-6.0177,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;9.4367,-5.6097,0;8.4818,-5.9065,0;9.1077,-6.2356,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;6.8209,-8.9818,0;6.6034,-9.9579,0;7.2002,-9.5786,0;3.7757,-10.8479,0;3.0372,-10.1737,0;3.0694,-10.8801,0;12.0437,-3.1494,0;11.3072,-2.4731,0;12.0137,-2.443,0;5.7488,-7.2231,0;6.4844,-7.9006,0;.8058,1.3841,0;1.4021,1.7643,0;5.0065,1.8536,0;4.7904,.8772,0;10.6308,-3.2096,0;11.3674,-3.886,0;3.8141,1.0933,0;4.0301,2.0696,0;5.9829,1.6375,0;5.7668,.6611,0;3.2858,-8.7064,0;7.2819,-6.9357,0;2.7952,2.2743,0;
Duplicates	CHEMBL5187037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187037.sdf