CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199074 (2542018)

Formula C₃₆H₃₉ClN₈O₅S

MW 731.27

InChIKey QNWWDJISMVUAMC-OMTDIAJWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.72

logP 5.0696

PSA 179.36

MR 205.921

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.16837

PM7_Total_Energy_ev -8357.47871

PM7_Electronic_Energy_ev -103631.29923

PM7_Dipole_Debye 9.805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 581.37

PM7_COSMO_Volue_cubic_ang 866.87

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.511063069713699

OPENEYE_Name ~{N}-[2-[2-[[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]-methyl-amino]ethoxy]ethyl]-3-(2,4-dioxohexahydropyrimidin-1-yl)-4-methyl-benzamide

SMILES c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)N(C)CCOCCNC(=O)c5ccc(c(c5)N6C(=O)NC(=O)CC6)C)Cl

Canonical_SMILES O=C1CCN(C(=O)N1)c1cc(ccc1C)C(=O)NCCOCCN(C(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C

InChI 1/C36H39ClN8O5S/c1-20-6-7-25(18-28(20)44-14-12-29(46)40-36(44)49)34(48)38-13-16-50-17-15-43(5)30(47)19-27-33-42-41-23(4)45(33)35-31(21(2)22(3)51-35)32(39-27)24-8-10-26(37)11-9-24/h6-11,18,27H,12-17,19H2,1-5H3,(H,38,48)(H,40,46,49)/f/h38,40H

InChI_3D 1S/C36H39ClN8O5S/c1-20-6-7-25(18-28(20)44-14-12-29(46)40-36(44)49)34(48)38-13-16-50-17-15-43(5)30(47)19-27-33-42-41-23(4)45(33)35-31(21(2)22(3)51-35)32(39-27)24-8-10-26(37)11-9-24/h6-11,18,27H,12-17,19H2,1-5H3,(H,38,48)(H,40,46,49)/t27-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,4,3,1,2,5,6,24,33,25,34,35,36,7,32,11,12,15,18,8,10,14,26,13,20,23,9,19,17,22,16,21,51,43,39,41,38,37,44,42,40,45,48,47,46,49,50/E:(8,9)(10,11)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3d7;s4;s9;s7d11;s5d6;d12;d9;;;s8s9;;;s10;;s20;s24;s17;s11;s12;s15;s18;;s23s26;;;s33;s34;d17;d18s37;d19s26;s16s17s18;s20s21;s13s21s25;s22s33;s23s31s34;d20;d21;d22;d23;s35s36;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s43;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;5.7209,9.2594,0;5.9413,10.2349,0;-4,.8958,0;-2.9247,2.2573,0;4.0274,9.6368,0;-2.2831,.6452,0;-1.1263,-1.4261,0;4.7677,8.9569,0;5.2009,10.9148,0;-2.0725,-1.7898,0;4.2402,10.6192,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;2.0267,12.6515,0;2.5443,10.9957,0;4.5517,7.9806,0;1.348,1.5202,0;2.986,12.9514,0;3.7198,12.2719,0;.9159,-.4326,0;5.5865,12.6217,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;3.0392,1.1459,0;1.132,.5438,0;3.382,6.7031,0;2.5177,2.7976,0;3.1659,5.7267,0;2.7338,3.774,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;1.8011,11.6722,0;3.5036,11.2956,0;3.5981,7.6795,0;2.3016,1.8212,0;1.293,13.331,0;2.3283,10.0193,0;5.2892,7.3052,0;.6105,2.1955,0;2.9499,4.7504,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;6.0892,8.9212,0;6.4185,10.384,0;-4.464,.7095,0;-2.8511,2.7519,0;3.5508,9.4856,0;3.384,13.254,0;2.7566,13.3956,0;4.1814,12.0799,0;3.9898,12.6927,0;1.4159,-.4298,0;6.0742,12.5115,0;5.0988,12.7319,0;5.6967,13.1094,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-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;2.7015,.7771,0;3.3768,1.5147,0;3.4079,.8083,0;1.6202,.4357,0;.6438,.6518,0;3.8702,6.5951,0;2.8938,6.8111,0;2.0295,2.9056,0;3.0059,2.6896,0;2.6777,5.8348,0;3.6541,5.6187,0;3.222,3.6659,0;2.2456,3.882,0;1.3239,11.523,0;3.2293,8.0171,0;

Duplicates CHEMBL5199074

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199074.sdf

Formula	C₃₆H₃₉ClN₈O₅S
MW	731.27
InChIKey	QNWWDJISMVUAMC-OMTDIAJWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.72
logP	5.0696
PSA	179.36
MR	205.921
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.16837
PM7_Total_Energy_ev	-8357.47871
PM7_Electronic_Energy_ev	-103631.29923
PM7_Dipole_Debye	9.805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	581.37
PM7_COSMO_Volue_cubic_ang	866.87
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.511063069713699
OPENEYE_Name	~{N}-[2-[2-[[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]-methyl-amino]ethoxy]ethyl]-3-(2,4-dioxohexahydropyrimidin-1-yl)-4-methyl-benzamide
SMILES	c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)N(C)CCOCCNC(=O)c5ccc(c(c5)N6C(=O)NC(=O)CC6)C)Cl
Canonical_SMILES	O=C1CCN(C(=O)N1)c1cc(ccc1C)C(=O)NCCOCCN(C(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C
InChI	1/C36H39ClN8O5S/c1-20-6-7-25(18-28(20)44-14-12-29(46)40-36(44)49)34(48)38-13-16-50-17-15-43(5)30(47)19-27-33-42-41-23(4)45(33)35-31(21(2)22(3)51-35)32(39-27)24-8-10-26(37)11-9-24/h6-11,18,27H,12-17,19H2,1-5H3,(H,38,48)(H,40,46,49)/f/h38,40H
InChI_3D	1S/C36H39ClN8O5S/c1-20-6-7-25(18-28(20)44-14-12-29(46)40-36(44)49)34(48)38-13-16-50-17-15-43(5)30(47)19-27-33-42-41-23(4)45(33)35-31(21(2)22(3)51-35)32(39-27)24-8-10-26(37)11-9-24/h6-11,18,27H,12-17,19H2,1-5H3,(H,38,48)(H,40,46,49)/t27-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,4,3,1,2,5,6,24,33,25,34,35,36,7,32,11,12,15,18,8,10,14,26,13,20,23,9,19,17,22,16,21,51,43,39,41,38,37,44,42,40,45,48,47,46,49,50/E:(8,9)(10,11)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3d7;s4;s9;s7d11;s5d6;d12;d9;;;s8s9;;;s10;;s20;s24;s17;s11;s12;s15;s18;;s23s26;;;s33;s34;d17;d18s37;d19s26;s16s17s18;s20s21;s13s21s25;s22s33;s23s31s34;d20;d21;d22;d23;s35s36;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s43;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;5.7209,9.2594,0;5.9413,10.2349,0;-4,.8958,0;-2.9247,2.2573,0;4.0274,9.6368,0;-2.2831,.6452,0;-1.1263,-1.4261,0;4.7677,8.9569,0;5.2009,10.9148,0;-2.0725,-1.7898,0;4.2402,10.6192,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;2.0267,12.6515,0;2.5443,10.9957,0;4.5517,7.9806,0;1.348,1.5202,0;2.986,12.9514,0;3.7198,12.2719,0;.9159,-.4326,0;5.5865,12.6217,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;3.0392,1.1459,0;1.132,.5438,0;3.382,6.7031,0;2.5177,2.7976,0;3.1659,5.7267,0;2.7338,3.774,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;1.8011,11.6722,0;3.5036,11.2956,0;3.5981,7.6795,0;2.3016,1.8212,0;1.293,13.331,0;2.3283,10.0193,0;5.2892,7.3052,0;.6105,2.1955,0;2.9499,4.7504,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;6.0892,8.9212,0;6.4185,10.384,0;-4.464,.7095,0;-2.8511,2.7519,0;3.5508,9.4856,0;3.384,13.254,0;2.7566,13.3956,0;4.1814,12.0799,0;3.9898,12.6927,0;1.4159,-.4298,0;6.0742,12.5115,0;5.0988,12.7319,0;5.6967,13.1094,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-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;2.7015,.7771,0;3.3768,1.5147,0;3.4079,.8083,0;1.6202,.4357,0;.6438,.6518,0;3.8702,6.5951,0;2.8938,6.8111,0;2.0295,2.9056,0;3.0059,2.6896,0;2.6777,5.8348,0;3.6541,5.6187,0;3.222,3.6659,0;2.2456,3.882,0;1.3239,11.523,0;3.2293,8.0171,0;
Duplicates	CHEMBL5199074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199074.sdf