CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188517 (2530503)

Formula C₂₉H₂₂Cl₃N₃O₄S

MW 614.93

InChIKey YZWMRIMTNGCERF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.67

logP 9.0443

PSA 98.67

MR 157.764

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.66337

PM7_Total_Energy_ev -6574.66059

PM7_Electronic_Energy_ev -66034.81721

PM7_Dipole_Debye 5.0126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 492.13

PM7_COSMO_Volue_cubic_ang 687.88

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.8308694923988664

OPENEYE_Name 5-chloro-2-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]-~{N}-(4-chlorophenyl)sulfonyl-indazole-3-carboxamide

SMILES c1cc(ccc1Cn2c(c3cc(ccc3n2)Cl)C(=O)NS(=O)(=O)c4ccc(cc4)Cl)Oc5cc(c(c(c5)C)Cl)C

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)c1n(Cc2ccc(cc2)Oc2cc(C)c(c(c2)C)Cl)nc2c1cc(Cl)cc2

InChI 1/C29H22Cl3N3O4S/c1-17-13-23(14-18(2)27(17)32)39-22-8-3-19(4-9-22)16-35-28(25-15-21(31)7-12-26(25)33-35)29(36)34-40(37,38)24-10-5-20(30)6-11-24/h3-15H,16H2,1-2H3,(H,34,36)/f/h34H

InChI_3D 1S/C29H22Cl3N3O4S/c1-17-13-23(14-18(2)27(17)32)39-22-8-3-19(4-9-22)16-35-28(25-15-21(31)7-12-26(25)33-35)29(36)34-40(37,38)24-10-5-20(30)6-11-24/h3-15H,16H2,1-2H3,(H,34,36)

AuxInfo 1/1/N:27,28,1,2,9,10,8,4,5,6,7,3,12,13,11,29,16,17,15,22,23,19,20,21,14,18,24,25,26,38,39,40,30,32,31,33,34,35,36,37/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(17,18)(37,38)/F:m/E:m/CRV:40.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d3;d6;s7;;;;s11;s1d2;d12;s13;s3s14;s4d5;s12d13;s6d7;s9d10;s8d11;s16d17;d14;s25;s16;s17;s15;d18;s25s29s30;s26;d26;;;s19s20;s21s32d34d35;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s27;s28;s28;s28;s29;s29;s32;/rC:5.7832,1.3698,0;5.7834,-.3652,0;.868,1.5137,0;6.7884,1.3699,0;6.7886,-.3651,0;5.5776,-3.5789,0;3.9275,-4.115,0;0,1.0058,0;5.8882,-4.5349,0;4.2381,-5.071,0;.868,-.4979,0;8.2936,2.2331,0;9.7962,1.3657,0;1.736,-.0013,0;5.2858,.5023,0;8.7961,3.1037,0;10.2987,2.2363,0;1.736,1.0058,0;7.2962,.5024,0;8.7961,1.3685,0;4.5988,-3.3738,0;5.22,-5.2858,0;;9.8012,3.1097,0;2.6938,-.3126,0;3.0028,-1.2637,0;8.2935,3.9682,0;11.2987,2.2334,0;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;3.3388,-2.7317,0;5.241,-2.1137,0;8.2962,.5025,0;4.2899,-2.4227,0;5.529,-6.2369,0;-.8653,-.5012,0;10.3012,3.9757,0;5.5326,1.8025,0;5.5327,-.7978,0;.868,2.0137,0;7.0371,1.8037,0;7.0373,-.7988,0;5.9117,-3.2069,0;3.4386,-4.0103,0;-.4337,1.2545,0;6.3776,-4.6375,0;3.9024,-5.4415,0;.8677,-.9979,0;7.7936,2.2324,0;10.0456,.9323,0;7.8613,3.7169,0;8.7258,4.2195,0;8.0422,4.4004,0;11.3002,2.7334,0;11.2973,1.7334,0;11.7987,2.2319,0;4.2858,.0023,0;4.2858,1.0023,0;4.3155,-1.1001,0;

Duplicates CHEMBL5188517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188517.sdf

Formula	C₂₉H₂₂Cl₃N₃O₄S
MW	614.93
InChIKey	YZWMRIMTNGCERF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.67
logP	9.0443
PSA	98.67
MR	157.764
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.66337
PM7_Total_Energy_ev	-6574.66059
PM7_Electronic_Energy_ev	-66034.81721
PM7_Dipole_Debye	5.0126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	492.13
PM7_COSMO_Volue_cubic_ang	687.88
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.8308694923988664
OPENEYE_Name	5-chloro-2-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]-~{N}-(4-chlorophenyl)sulfonyl-indazole-3-carboxamide
SMILES	c1cc(ccc1Cn2c(c3cc(ccc3n2)Cl)C(=O)NS(=O)(=O)c4ccc(cc4)Cl)Oc5cc(c(c(c5)C)Cl)C
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)NC(=O)c1n(Cc2ccc(cc2)Oc2cc(C)c(c(c2)C)Cl)nc2c1cc(Cl)cc2
InChI	1/C29H22Cl3N3O4S/c1-17-13-23(14-18(2)27(17)32)39-22-8-3-19(4-9-22)16-35-28(25-15-21(31)7-12-26(25)33-35)29(36)34-40(37,38)24-10-5-20(30)6-11-24/h3-15H,16H2,1-2H3,(H,34,36)/f/h34H
InChI_3D	1S/C29H22Cl3N3O4S/c1-17-13-23(14-18(2)27(17)32)39-22-8-3-19(4-9-22)16-35-28(25-15-21(31)7-12-26(25)33-35)29(36)34-40(37,38)24-10-5-20(30)6-11-24/h3-15H,16H2,1-2H3,(H,34,36)
AuxInfo	1/1/N:27,28,1,2,9,10,8,4,5,6,7,3,12,13,11,29,16,17,15,22,23,19,20,21,14,18,24,25,26,38,39,40,30,32,31,33,34,35,36,37/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(17,18)(37,38)/F:m/E:m/CRV:40.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d3;d6;s7;;;;s11;s1d2;d12;s13;s3s14;s4d5;s12d13;s6d7;s9d10;s8d11;s16d17;d14;s25;s16;s17;s15;d18;s25s29s30;s26;d26;;;s19s20;s21s32d34d35;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s27;s28;s28;s28;s29;s29;s32;/rC:5.7832,1.3698,0;5.7834,-.3652,0;.868,1.5137,0;6.7884,1.3699,0;6.7886,-.3651,0;5.5776,-3.5789,0;3.9275,-4.115,0;0,1.0058,0;5.8882,-4.5349,0;4.2381,-5.071,0;.868,-.4979,0;8.2936,2.2331,0;9.7962,1.3657,0;1.736,-.0013,0;5.2858,.5023,0;8.7961,3.1037,0;10.2987,2.2363,0;1.736,1.0058,0;7.2962,.5024,0;8.7961,1.3685,0;4.5988,-3.3738,0;5.22,-5.2858,0;;9.8012,3.1097,0;2.6938,-.3126,0;3.0028,-1.2637,0;8.2935,3.9682,0;11.2987,2.2334,0;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;3.3388,-2.7317,0;5.241,-2.1137,0;8.2962,.5025,0;4.2899,-2.4227,0;5.529,-6.2369,0;-.8653,-.5012,0;10.3012,3.9757,0;5.5326,1.8025,0;5.5327,-.7978,0;.868,2.0137,0;7.0371,1.8037,0;7.0373,-.7988,0;5.9117,-3.2069,0;3.4386,-4.0103,0;-.4337,1.2545,0;6.3776,-4.6375,0;3.9024,-5.4415,0;.8677,-.9979,0;7.7936,2.2324,0;10.0456,.9323,0;7.8613,3.7169,0;8.7258,4.2195,0;8.0422,4.4004,0;11.3002,2.7334,0;11.2973,1.7334,0;11.7987,2.2319,0;4.2858,.0023,0;4.2858,1.0023,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5188517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188517.sdf