CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198689_t0 (2541612)

Formula C₄₄H₄₁ClN₄O₁₁S

MW 869.34

InChIKey WWBYBAUCCCIXAV-GCDMUJGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 6.04

logP 10.0846

PSA 223.29

MR 227.459

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.60848

PM7_Total_Energy_ev -10391.01539

PM7_Electronic_Energy_ev -138395.10138

PM7_Dipole_Debye 4.99805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 617.16

PM7_COSMO_Volue_cubic_ang 1021.1

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.78999185307926

OPENEYE_Name [5-methyl-2-[(4-nitrophenyl)methoxy]-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxymethyl]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)NCCc6ccc(cc6)S(=O)(=O)N)C)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)COC(=O)NCCc1ccc(cc1)S(=O)(=O)N)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C44H41ClN4O11S/c1-27-20-32(25-58-41(50)23-38-28(2)48(40-17-14-36(57-3)22-39(38)40)43(51)31-8-10-34(45)11-9-31)42(59-24-30-4-12-35(13-5-30)49(53)54)33(21-27)26-60-44(52)47-19-18-29-6-15-37(16-7-29)61(46,55)56/h4-17,20-22H,18-19,23-26H2,1-3H3,(H,47,52)(H2,46,55,56)/f/h47H,46H2

InChI_3D 1S/C44H42ClN4O11S/c1-27-20-32(25-58-41(50)23-38-28(2)48(40-17-14-36(57-3)22-39(38)40)43(51)31-8-10-34(45)11-9-31)42(59-24-30-4-12-35(13-5-30)49(53)54)33(21-27)26-60-44(52)47-19-18-29-6-15-37(16-7-29)61(46,55)56/h4-17,20-22H,18-19,23-26H2,1-3H3,(H,47,52)(H,53,54)(H2,46,55,56)

AuxInfo 1/1/N:36,37,38,3,4,5,6,1,2,13,14,8,9,10,11,12,7,40,44,16,17,15,39,41,42,43,22,32,20,21,19,23,24,31,27,28,30,25,18,26,34,29,33,35,61,46,47,45,48,51,50,52,49,53,54,55,56,58,57,59,60/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(53,54)(55,56)/F:m/E:m/CRV:49.5,61.6/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;s4;d7;d5;s6;d1;s2;;;;s15;s1d2;s5d6;s3d4;d16s17;s16;d17;s18;s7d18;s8d9;s10d15;d23s24;s11d12;s13d14;d25;s19;;;s22;s32;;s25s34;s20;s21;s23;s24;s40;s26s32s33;;s35s44;s27;s48;d33;d34;d35;d48;;;s28s38;s29s41;s34s42;s35s43;s30s46d54d55;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s46;s46;s47;/rC:2.8772,4.6746,0;1.5879,3.5136,0;3.3762,-4.4501,0;3.9073,-6.1018,0;2.276,-10.4865,0;1.1074,-11.7689,0;.868,1.5138,0;4.3331,-4.1423,0;4.8643,-5.794,0;0,1.0058,0;3.019,-11.1635,0;1.8504,-12.446,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;-.5717,-3.2071,0;-1.7365,-4.4929,0;1.736,-.0012,0;2.5654,3.7244,0;1.3239,-10.7926,0;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;2.8099,-12.1467,0;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;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;.5848,-10.1191,0;2.2162,-5.7344,0;1.1244,-3.573,0;-1.2052,-6.1447,0;-.1544,-9.4456,0;2.6938,1.3169,0;4.2882,-13.4938,0;-.8935,-8.772,0;6.034,-4.5066,0;6.2448,-3.5291,0;4.2127,3.1892,0;1.5403,-1.6167,0;.2731,-7.4918,0;6.7751,-5.1779,0;2.8755,-13.5594,0;4.2226,-12.0811,0;-.8653,-.5013,0;1.2642,-6.0406,0;2.0755,-3.264,0;-1.4189,-7.1216,0;3.5491,-12.8203,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;3.0051,-4.115,0;3.8012,-6.5904,0;2.3821,-9.9979,0;.6307,-11.9199,0;.868,2.0138,0;4.4371,-3.6533,0;5.2339,-6.1308,0;-.4337,1.2545,0;3.4949,-11.0105,0;1.7421,-12.9341,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;-.467,-2.7182,0;-2.2127,-4.6453,0;-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;.248,-10.4887,0;.9216,-9.7495,0;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;-.4911,-9.8151,0;.1824,-9.076,0;4.1814,-13.9822,0;4.7647,-13.3421,0;-1.37,-8.9237,0;

Duplicates CHEMBL5198689_t0;CHEMBL5198689_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198689_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198689_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198689_t0.sdf

Formula	C₄₄H₄₁ClN₄O₁₁S
MW	869.34
InChIKey	WWBYBAUCCCIXAV-GCDMUJGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	6.04
logP	10.0846
PSA	223.29
MR	227.459
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.60848
PM7_Total_Energy_ev	-10391.01539
PM7_Electronic_Energy_ev	-138395.10138
PM7_Dipole_Debye	4.99805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	617.16
PM7_COSMO_Volue_cubic_ang	1021.1
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.78999185307926
OPENEYE_Name	[5-methyl-2-[(4-nitrophenyl)methoxy]-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxymethyl]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)NCCc6ccc(cc6)S(=O)(=O)N)C)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)COC(=O)NCCc1ccc(cc1)S(=O)(=O)N)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C44H41ClN4O11S/c1-27-20-32(25-58-41(50)23-38-28(2)48(40-17-14-36(57-3)22-39(38)40)43(51)31-8-10-34(45)11-9-31)42(59-24-30-4-12-35(13-5-30)49(53)54)33(21-27)26-60-44(52)47-19-18-29-6-15-37(16-7-29)61(46,55)56/h4-17,20-22H,18-19,23-26H2,1-3H3,(H,47,52)(H2,46,55,56)/f/h47H,46H2
InChI_3D	1S/C44H42ClN4O11S/c1-27-20-32(25-58-41(50)23-38-28(2)48(40-17-14-36(57-3)22-39(38)40)43(51)31-8-10-34(45)11-9-31)42(59-24-30-4-12-35(13-5-30)49(53)54)33(21-27)26-60-44(52)47-19-18-29-6-15-37(16-7-29)61(46,55)56/h4-17,20-22H,18-19,23-26H2,1-3H3,(H,47,52)(H,53,54)(H2,46,55,56)
AuxInfo	1/1/N:36,37,38,3,4,5,6,1,2,13,14,8,9,10,11,12,7,40,44,16,17,15,39,41,42,43,22,32,20,21,19,23,24,31,27,28,30,25,18,26,34,29,33,35,61,46,47,45,48,51,50,52,49,53,54,55,56,58,57,59,60/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(53,54)(55,56)/F:m/E:m/CRV:49.5,61.6/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;s4;d7;d5;s6;d1;s2;;;;s15;s1d2;s5d6;s3d4;d16s17;s16;d17;s18;s7d18;s8d9;s10d15;d23s24;s11d12;s13d14;d25;s19;;;s22;s32;;s25s34;s20;s21;s23;s24;s40;s26s32s33;;s35s44;s27;s48;d33;d34;d35;d48;;;s28s38;s29s41;s34s42;s35s43;s30s46d54d55;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s46;s46;s47;/rC:2.8772,4.6746,0;1.5879,3.5136,0;3.3762,-4.4501,0;3.9073,-6.1018,0;2.276,-10.4865,0;1.1074,-11.7689,0;.868,1.5138,0;4.3331,-4.1423,0;4.8643,-5.794,0;0,1.0058,0;3.019,-11.1635,0;1.8504,-12.446,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;-.5717,-3.2071,0;-1.7365,-4.4929,0;1.736,-.0012,0;2.5654,3.7244,0;1.3239,-10.7926,0;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;2.8099,-12.1467,0;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;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;.5848,-10.1191,0;2.2162,-5.7344,0;1.1244,-3.573,0;-1.2052,-6.1447,0;-.1544,-9.4456,0;2.6938,1.3169,0;4.2882,-13.4938,0;-.8935,-8.772,0;6.034,-4.5066,0;6.2448,-3.5291,0;4.2127,3.1892,0;1.5403,-1.6167,0;.2731,-7.4918,0;6.7751,-5.1779,0;2.8755,-13.5594,0;4.2226,-12.0811,0;-.8653,-.5013,0;1.2642,-6.0406,0;2.0755,-3.264,0;-1.4189,-7.1216,0;3.5491,-12.8203,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;3.0051,-4.115,0;3.8012,-6.5904,0;2.3821,-9.9979,0;.6307,-11.9199,0;.868,2.0138,0;4.4371,-3.6533,0;5.2339,-6.1308,0;-.4337,1.2545,0;3.4949,-11.0105,0;1.7421,-12.9341,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;-.467,-2.7182,0;-2.2127,-4.6453,0;-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;.248,-10.4887,0;.9216,-9.7495,0;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;-.4911,-9.8151,0;.1824,-9.076,0;4.1814,-13.9822,0;4.7647,-13.3421,0;-1.37,-8.9237,0;
Duplicates	CHEMBL5198689_t0;CHEMBL5198689_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198689_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198689_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198689_t0.sdf