CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197763_t0 (2540653)

Formula C₄₆H₄₄ClN₉O₁₂S₂

MW 1014.48

InChIKey FOUZVQWUHDUHCU-SGOHSHQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 121

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 21

HB_Donor 2

HB_Acceptor 12

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP 5.39

logP 8.8357

PSA 325.09

MR 256.025

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.19351

PM7_Total_Energy_ev -12077.60533

PM7_Electronic_Energy_ev -178554.27924

PM7_Dipole_Debye 8.55252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -1.796

PM7_COSMO_Area_square_ang 673.47

PM7_COSMO_Volue_cubic_ang 1152.5

PM7_Electron_Affinity_ev 1.796

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 6.917

PM7_Global_Hardness_ev 3.4585

PM7_Global_Softness_ev 0.28914269191846176

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -0.864625

PM7_Electrophilicity_ev 3.9915816466676306

OPENEYE_Name [5-methyl-2-[(4-nitrophenyl)methoxy]-3-[[2-[4-[5-oxo-5-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]pentyl]triazol-1-yl]acetyl]oxymethyl]phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCc4cc(cc(c4OCc5ccc(cc5)[N+](=O)[O-])COC(=O)Cn6cc(nn6)CCCCC(=O)Nc7nnc(s7)S(=O)(=O)N)C)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)COC(=O)Cn1nnc(c1)CCCCC(=O)Nc1nnc(s1)S(=O)(=O)N)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C46H44ClN9O12S2/c1-27-18-31(25-66-41(58)21-37-28(2)55(39-17-16-36(65-3)20-38(37)39)44(60)30-10-12-33(47)13-11-30)43(68-24-29-8-14-35(15-9-29)56(61)62)32(19-27)26-67-42(59)23-54-22-34(50-53-54)6-4-5-7-40(57)49-45-51-52-46(69-45)70(48,63)64/h8-20,22H,4-7,21,23-26H2,1-3H3,(H2,48,63,64)(H,49,51,57)/f/h49H,48H2

InChI_3D 1S/C46H45ClN9O12S2/c1-27-18-31(25-66-41(58)21-37-28(2)55(39-17-16-36(65-3)20-38(37)39)44(60)30-10-12-33(47)13-11-30)43(68-24-29-8-14-35(15-9-29)56(61)62)32(19-27)26-67-42(59)23-54-22-34(50-53-54)6-4-5-7-40(57)49-45-51-52-46(69-45)70(48,63)64/h8-20,22H,4-7,21,23-26H2,1-3H3,(H,61,62)(H2,48,63,64)(H,49,51,57)

AuxInfo 1/1/N:35,36,37,45,46,42,43,3,4,1,2,9,10,6,7,8,5,12,13,11,38,14,44,39,40,41,18,28,17,16,19,20,26,27,23,24,21,15,22,32,33,34,25,31,29,30,70,53,54,47,48,49,50,51,52,55,58,59,60,57,56,61,62,63,64,66,67,65,68,69/E:(8,9)(10,11)(12,13)(14,15)(61,62)(63,64)/F:m/E:m/CRV:56.5,70.6/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOOOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;d1;s2;;;;;s11;s1d2;s3d4;d12s13;s12;d13;s15;s5d15;s6d7;s8d11;d19s20;s9d10;d14;d21;;;s16;;;;s18;s28;;s21s33;s17;s19;s20;s27;s32;s34;s42;s43s45;s27;d29;d30s48;d47;s14s44s50;s22s28s31;;s29s32;s23;s55;d31;d32;d33;d34;d55;;;s24s37;s25s39;s33s40;s34s41;s29s30;s30s53d62d63;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s53;s53;s54;/rC:2.8772,4.6746,0;1.5879,3.5136,0;3.3762,-4.4501,0;3.9073,-6.1018,0;.868,1.5138,0;4.3331,-4.1423,0;4.8643,-5.794,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;-.5717,-3.2071,0;-1.7365,-4.4929,0;-2.0228,-10.1521,0;1.736,-.0012,0;2.5654,3.7244,0;3.1681,-5.4283,0;-1.5228,-3.516,0;.1733,-3.8819,0;-.9915,-5.1678,0;2.6938,-.3125,0;1.736,1.0058,0;5.082,-4.8127,0;;-.0328,-4.8657,0;1.2202,5.2184,0;-1.9283,-11.1476,0;3.2858,.5023,0;-6.223,-16.1029,0;-7.7076,-16.7508,0;3.2346,2.9813,0;-5.6733,-14.4604,0;2.2834,-2.2858,0;-.6798,-7.7951,0;-2.2639,-2.8447,0;4.2858,.5024,0;-1.732,-.0025,0;3.2345,-1.9769,0;2.2162,-5.7344,0;1.1244,-3.573,0;-1.2052,-6.1447,0;-2.6773,-11.8101,0;-4.9243,-13.7979,0;-.8935,-8.772,0;-3.4263,-12.4727,0;-4.1753,-13.1353,0;-.9503,-11.3631,0;-6.1281,-17.1,0;-7.046,-17.5006,0;-.4409,-10.5007,0;-1.1072,-9.7489,0;2.6938,1.3169,0;-9.698,-16.946,0;-5.474,-15.4404,0;6.034,-4.5066,0;6.2448,-3.5291,0;4.2127,3.1892,0;-6.6216,-14.1431,0;1.5403,-1.6167,0;.2731,-7.4918,0;6.7751,-5.1779,0;-8.6052,-17.8436,0;-8.8004,-15.8532,0;-.8653,-.5013,0;1.2642,-6.0406,0;2.0755,-3.264,0;-1.4189,-7.1216,0;-7.204,-15.8864,0;-8.7028,-16.8484,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;3.0051,-4.115,0;3.8012,-6.5904,0;.868,2.0138,0;4.4371,-3.6533,0;5.2339,-6.1308,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;-.467,-2.7182,0;-2.2127,-4.6453,0;-2.454,-9.8991,0;-2.5996,-3.2152,0;-2.6345,-2.509,0;-1.9282,-2.4741,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.389,-2.4524,0;3.71,-1.8224,0;2.3692,-6.2104,0;2.0631,-5.2584,0;1.2789,-4.0485,0;.9699,-3.0974,0;-.7168,-6.2515,0;-1.6937,-6.0378,0;-2.346,-12.1846,0;-3.0086,-11.4356,0;-5.2556,-13.4234,0;-4.593,-14.1724,0;-.4051,-8.8789,0;-1.382,-8.6651,0;-3.095,-12.8472,0;-3.7576,-12.0982,0;-4.5066,-12.7608,0;-3.844,-13.5098,0;-9.9046,-17.4013,0;-9.9891,-16.5394,0;-4.9998,-15.5991,0;

Duplicates CHEMBL5197763_t0;CHEMBL5197763_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197763_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197763_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197763_t0.sdf

Formula	C₄₆H₄₄ClN₉O₁₂S₂
MW	1014.48
InChIKey	FOUZVQWUHDUHCU-SGOHSHQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	121
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	21
HB_Donor	2
HB_Acceptor	12
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	5.39
logP	8.8357
PSA	325.09
MR	256.025
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.19351
PM7_Total_Energy_ev	-12077.60533
PM7_Electronic_Energy_ev	-178554.27924
PM7_Dipole_Debye	8.55252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-1.796
PM7_COSMO_Area_square_ang	673.47
PM7_COSMO_Volue_cubic_ang	1152.5
PM7_Electron_Affinity_ev	1.796
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	6.917
PM7_Global_Hardness_ev	3.4585
PM7_Global_Softness_ev	0.28914269191846176
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-0.864625
PM7_Electrophilicity_ev	3.9915816466676306
OPENEYE_Name	[5-methyl-2-[(4-nitrophenyl)methoxy]-3-[[2-[4-[5-oxo-5-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]pentyl]triazol-1-yl]acetyl]oxymethyl]phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCc4cc(cc(c4OCc5ccc(cc5)[N+](=O)[O-])COC(=O)Cn6cc(nn6)CCCCC(=O)Nc7nnc(s7)S(=O)(=O)N)C)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)COC(=O)Cn1nnc(c1)CCCCC(=O)Nc1nnc(s1)S(=O)(=O)N)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C46H44ClN9O12S2/c1-27-18-31(25-66-41(58)21-37-28(2)55(39-17-16-36(65-3)20-38(37)39)44(60)30-10-12-33(47)13-11-30)43(68-24-29-8-14-35(15-9-29)56(61)62)32(19-27)26-67-42(59)23-54-22-34(50-53-54)6-4-5-7-40(57)49-45-51-52-46(69-45)70(48,63)64/h8-20,22H,4-7,21,23-26H2,1-3H3,(H2,48,63,64)(H,49,51,57)/f/h49H,48H2
InChI_3D	1S/C46H45ClN9O12S2/c1-27-18-31(25-66-41(58)21-37-28(2)55(39-17-16-36(65-3)20-38(37)39)44(60)30-10-12-33(47)13-11-30)43(68-24-29-8-14-35(15-9-29)56(61)62)32(19-27)26-67-42(59)23-54-22-34(50-53-54)6-4-5-7-40(57)49-45-51-52-46(69-45)70(48,63)64/h8-20,22H,4-7,21,23-26H2,1-3H3,(H,61,62)(H2,48,63,64)(H,49,51,57)
AuxInfo	1/1/N:35,36,37,45,46,42,43,3,4,1,2,9,10,6,7,8,5,12,13,11,38,14,44,39,40,41,18,28,17,16,19,20,26,27,23,24,21,15,22,32,33,34,25,31,29,30,70,53,54,47,48,49,50,51,52,55,58,59,60,57,56,61,62,63,64,66,67,65,68,69/E:(8,9)(10,11)(12,13)(14,15)(61,62)(63,64)/F:m/E:m/CRV:56.5,70.6/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOOOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;d1;s2;;;;;s11;s1d2;s3d4;d12s13;s12;d13;s15;s5d15;s6d7;s8d11;d19s20;s9d10;d14;d21;;;s16;;;;s18;s28;;s21s33;s17;s19;s20;s27;s32;s34;s42;s43s45;s27;d29;d30s48;d47;s14s44s50;s22s28s31;;s29s32;s23;s55;d31;d32;d33;d34;d55;;;s24s37;s25s39;s33s40;s34s41;s29s30;s30s53d62d63;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s53;s53;s54;/rC:2.8772,4.6746,0;1.5879,3.5136,0;3.3762,-4.4501,0;3.9073,-6.1018,0;.868,1.5138,0;4.3331,-4.1423,0;4.8643,-5.794,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;-.5717,-3.2071,0;-1.7365,-4.4929,0;-2.0228,-10.1521,0;1.736,-.0012,0;2.5654,3.7244,0;3.1681,-5.4283,0;-1.5228,-3.516,0;.1733,-3.8819,0;-.9915,-5.1678,0;2.6938,-.3125,0;1.736,1.0058,0;5.082,-4.8127,0;;-.0328,-4.8657,0;1.2202,5.2184,0;-1.9283,-11.1476,0;3.2858,.5023,0;-6.223,-16.1029,0;-7.7076,-16.7508,0;3.2346,2.9813,0;-5.6733,-14.4604,0;2.2834,-2.2858,0;-.6798,-7.7951,0;-2.2639,-2.8447,0;4.2858,.5024,0;-1.732,-.0025,0;3.2345,-1.9769,0;2.2162,-5.7344,0;1.1244,-3.573,0;-1.2052,-6.1447,0;-2.6773,-11.8101,0;-4.9243,-13.7979,0;-.8935,-8.772,0;-3.4263,-12.4727,0;-4.1753,-13.1353,0;-.9503,-11.3631,0;-6.1281,-17.1,0;-7.046,-17.5006,0;-.4409,-10.5007,0;-1.1072,-9.7489,0;2.6938,1.3169,0;-9.698,-16.946,0;-5.474,-15.4404,0;6.034,-4.5066,0;6.2448,-3.5291,0;4.2127,3.1892,0;-6.6216,-14.1431,0;1.5403,-1.6167,0;.2731,-7.4918,0;6.7751,-5.1779,0;-8.6052,-17.8436,0;-8.8004,-15.8532,0;-.8653,-.5013,0;1.2642,-6.0406,0;2.0755,-3.264,0;-1.4189,-7.1216,0;-7.204,-15.8864,0;-8.7028,-16.8484,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;3.0051,-4.115,0;3.8012,-6.5904,0;.868,2.0138,0;4.4371,-3.6533,0;5.2339,-6.1308,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;-.467,-2.7182,0;-2.2127,-4.6453,0;-2.454,-9.8991,0;-2.5996,-3.2152,0;-2.6345,-2.509,0;-1.9282,-2.4741,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.389,-2.4524,0;3.71,-1.8224,0;2.3692,-6.2104,0;2.0631,-5.2584,0;1.2789,-4.0485,0;.9699,-3.0974,0;-.7168,-6.2515,0;-1.6937,-6.0378,0;-2.346,-12.1846,0;-3.0086,-11.4356,0;-5.2556,-13.4234,0;-4.593,-14.1724,0;-.4051,-8.8789,0;-1.382,-8.6651,0;-3.095,-12.8472,0;-3.7576,-12.0982,0;-4.5066,-12.7608,0;-3.844,-13.5098,0;-9.9046,-17.4013,0;-9.9891,-16.5394,0;-4.9998,-15.5991,0;
Duplicates	CHEMBL5197763_t0;CHEMBL5197763_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197763_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197763_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197763_t0.sdf