CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192774_t0 (2535203)

Formula C₃₄H₂₉Cl₂N₇O₆S

MW 734.61

InChIKey FKNJZFOOBQMIPB-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.41

logP 9.1323

PSA 178.18

MR 190.835

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.55766

PM7_Total_Energy_ev -8347.51294

PM7_Electronic_Energy_ev -93981.98498

PM7_Dipole_Debye 7.98871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 597.53

PM7_COSMO_Volue_cubic_ang 815.49

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.68792934417417

OPENEYE_Name 5-chloro-2-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]-~{N}-[3-[(1-methylpyrazol-3-yl)methylamino]-4-nitro-phenyl]sulfonyl-indazole-3-carboxamide

SMILES c1cc(ccc1Cn2c(c3cc(ccc3n2)Cl)C(=O)NS(=O)(=O)c4ccc(c(c4)NCc5ccn(n5)C)[N+](=O)[O-])Oc6cc(c(c(c6)C)Cl)C

Canonical_SMILES Clc1ccc2c(c1)c(n(n2)Cc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl)C(=O)NS(=O)(=O)c1ccc(c(c1)NCc1ccn(n1)C)[N](=O)O

InChI 1/C34H29Cl2N7O6S/c1-20-14-26(15-21(2)32(20)36)49-25-7-4-22(5-8-25)19-42-33(28-16-23(35)6-10-29(28)39-42)34(44)40-50(47,48)27-9-11-31(43(45)46)30(17-27)37-18-24-12-13-41(3)38-24/h4-17,37H,18-19H2,1-3H3,(H,40,44)/f/h40H

InChI_3D 1S/C34H30Cl2N7O6S/c1-20-14-26(15-21(2)32(20)36)49-25-7-4-22(5-8-25)19-42-33(28-16-23(35)6-10-29(28)39-42)34(44)40-50(47,48)27-9-11-31(43(45)46)30(17-27)37-18-24-12-13-41(3)38-24/h4-17,37H,18-19H2,1-3H3,(H,40,44)(H,45,46)

AuxInfo 1/1/N:30,31,32,1,2,8,5,6,7,3,4,9,14,11,12,10,13,34,33,17,18,16,25,28,22,23,24,15,19,20,21,26,27,29,49,50,39,36,35,40,37,38,41,43,42,44,45,46,47,48/E:(1,2)(4,5)(7,8)(14,15)(20,21)(45,46)(47,48)/F:m/E:m/CRV:43.5,50.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d4;d3;;;;;;d9;s10;s1d2;d11;s12;s3s15;s13;s4d20;s5d6;s11d12;s7d13;s8d10;s17d18;d15;s9;s27;s17;s18;;s16;s28;d19;d28;s14s32s36;s27s33s35;s20s34;s29;s21;s41;d29;d41;;;s22s23;s24s40d45d46;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;/rC:5.7832,1.3698,0;5.7834,-.3652,0;.868,1.5137,0;5.8913,-4.5446,0;6.7884,1.3699,0;6.7886,-.3651,0;5.5808,-3.5886,0;0,1.0058,0;1.2111,-4.4975,0;.868,-.4979,0;8.2936,2.2331,0;9.7962,1.3657,0;3.9307,-4.1247,0;.2151,-4.6032,0;1.736,-.0013,0;5.2858,.5023,0;8.7961,3.1037,0;10.2987,2.2363,0;1.736,1.0058,0;4.2412,-5.0807,0;5.22,-5.2858,0;7.2962,.5024,0;8.7961,1.3685,0;4.5988,-3.3738,0;;9.8012,3.1097,0;2.6938,-.3126,0;1.6163,-5.4117,0;3.0028,-1.2637,0;8.2935,3.9682,0;11.2987,2.2334,0;-.9082,-5.989,0;4.2858,.5023,0;2.5947,-5.6182,0;2.6938,1.3168,0;.8758,-6.0844,0;.0055,-5.5826,0;3.2858,.5022,0;3.5731,-5.8248,0;3.9809,-1.4716,0;5.529,-6.2369,0;4.8598,-6.98,0;2.3336,-2.0068,0;6.5071,-6.4448,0;3.3388,-2.7317,0;5.241,-2.1137,0;8.2962,.5025,0;4.2899,-2.4227,0;-.8653,-.5012,0;10.3012,3.9757,0;5.5326,1.8025,0;5.5327,-.7978,0;.868,2.0137,0;6.3803,-4.6493,0;7.0371,1.8037,0;7.0373,-.7988,0;5.9164,-3.218,0;-.4337,1.2545,0;1.4612,-4.0646,0;.8677,-.9979,0;7.7936,2.2324,0;10.0456,.9323,0;3.4413,-4.0221,0;-.1193,-4.2316,0;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;-.705,-6.4458,0;-1.1114,-5.5321,0;-1.3651,-6.1921,0;4.2858,.0023,0;4.2858,1.0023,0;2.4914,-6.1074,0;2.698,-5.129,0;3.7283,-6.3001,0;4.3155,-1.1001,0;

Duplicates CHEMBL5192774_t0;CHEMBL5192774_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192774_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192774_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192774_t0.sdf

Formula	C₃₄H₂₉Cl₂N₇O₆S
MW	734.61
InChIKey	FKNJZFOOBQMIPB-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.41
logP	9.1323
PSA	178.18
MR	190.835
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.55766
PM7_Total_Energy_ev	-8347.51294
PM7_Electronic_Energy_ev	-93981.98498
PM7_Dipole_Debye	7.98871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	597.53
PM7_COSMO_Volue_cubic_ang	815.49
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.68792934417417
OPENEYE_Name	5-chloro-2-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]-~{N}-[3-[(1-methylpyrazol-3-yl)methylamino]-4-nitro-phenyl]sulfonyl-indazole-3-carboxamide
SMILES	c1cc(ccc1Cn2c(c3cc(ccc3n2)Cl)C(=O)NS(=O)(=O)c4ccc(c(c4)NCc5ccn(n5)C)[N+](=O)[O-])Oc6cc(c(c(c6)C)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)c(n(n2)Cc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl)C(=O)NS(=O)(=O)c1ccc(c(c1)NCc1ccn(n1)C)[N](=O)O
InChI	1/C34H29Cl2N7O6S/c1-20-14-26(15-21(2)32(20)36)49-25-7-4-22(5-8-25)19-42-33(28-16-23(35)6-10-29(28)39-42)34(44)40-50(47,48)27-9-11-31(43(45)46)30(17-27)37-18-24-12-13-41(3)38-24/h4-17,37H,18-19H2,1-3H3,(H,40,44)/f/h40H
InChI_3D	1S/C34H30Cl2N7O6S/c1-20-14-26(15-21(2)32(20)36)49-25-7-4-22(5-8-25)19-42-33(28-16-23(35)6-10-29(28)39-42)34(44)40-50(47,48)27-9-11-31(43(45)46)30(17-27)37-18-24-12-13-41(3)38-24/h4-17,37H,18-19H2,1-3H3,(H,40,44)(H,45,46)
AuxInfo	1/1/N:30,31,32,1,2,8,5,6,7,3,4,9,14,11,12,10,13,34,33,17,18,16,25,28,22,23,24,15,19,20,21,26,27,29,49,50,39,36,35,40,37,38,41,43,42,44,45,46,47,48/E:(1,2)(4,5)(7,8)(14,15)(20,21)(45,46)(47,48)/F:m/E:m/CRV:43.5,50.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d4;d3;;;;;;d9;s10;s1d2;d11;s12;s3s15;s13;s4d20;s5d6;s11d12;s7d13;s8d10;s17d18;d15;s9;s27;s17;s18;;s16;s28;d19;d28;s14s32s36;s27s33s35;s20s34;s29;s21;s41;d29;d41;;;s22s23;s24s40d45d46;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;/rC:5.7832,1.3698,0;5.7834,-.3652,0;.868,1.5137,0;5.8913,-4.5446,0;6.7884,1.3699,0;6.7886,-.3651,0;5.5808,-3.5886,0;0,1.0058,0;1.2111,-4.4975,0;.868,-.4979,0;8.2936,2.2331,0;9.7962,1.3657,0;3.9307,-4.1247,0;.2151,-4.6032,0;1.736,-.0013,0;5.2858,.5023,0;8.7961,3.1037,0;10.2987,2.2363,0;1.736,1.0058,0;4.2412,-5.0807,0;5.22,-5.2858,0;7.2962,.5024,0;8.7961,1.3685,0;4.5988,-3.3738,0;;9.8012,3.1097,0;2.6938,-.3126,0;1.6163,-5.4117,0;3.0028,-1.2637,0;8.2935,3.9682,0;11.2987,2.2334,0;-.9082,-5.989,0;4.2858,.5023,0;2.5947,-5.6182,0;2.6938,1.3168,0;.8758,-6.0844,0;.0055,-5.5826,0;3.2858,.5022,0;3.5731,-5.8248,0;3.9809,-1.4716,0;5.529,-6.2369,0;4.8598,-6.98,0;2.3336,-2.0068,0;6.5071,-6.4448,0;3.3388,-2.7317,0;5.241,-2.1137,0;8.2962,.5025,0;4.2899,-2.4227,0;-.8653,-.5012,0;10.3012,3.9757,0;5.5326,1.8025,0;5.5327,-.7978,0;.868,2.0137,0;6.3803,-4.6493,0;7.0371,1.8037,0;7.0373,-.7988,0;5.9164,-3.218,0;-.4337,1.2545,0;1.4612,-4.0646,0;.8677,-.9979,0;7.7936,2.2324,0;10.0456,.9323,0;3.4413,-4.0221,0;-.1193,-4.2316,0;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;-.705,-6.4458,0;-1.1114,-5.5321,0;-1.3651,-6.1921,0;4.2858,.0023,0;4.2858,1.0023,0;2.4914,-6.1074,0;2.698,-5.129,0;3.7283,-6.3001,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5192774_t0;CHEMBL5192774_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192774_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192774_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192774_t0.sdf