CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197460_t0 (2540332)

Formula C₃₆H₃₀Cl₂N₆O₆S

MW 745.64

InChIKey HYLLTCUSKJQRPN-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.01

logP 9.8363

PSA 173.25

MR 196.39

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.35878

PM7_Total_Energy_ev -8421.41464

PM7_Electronic_Energy_ev -98034.73212

PM7_Dipole_Debye 5.13218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 573.95

PM7_COSMO_Volue_cubic_ang 849.46

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.7934093596386345

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

SMILES c1cc(cnc1)CCNc2cc(ccc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3c4cc(ccc4nn3Cc5ccc(cc5)Oc6cc(c(c(c6)C)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(n(n2)Cc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl)C(=O)NS(=O)(=O)c1ccc(c(c1)NCCc1cccnc1)[N](=O)O

InChI 1/C36H30Cl2N6O6S/c1-22-16-28(17-23(2)34(22)38)50-27-8-5-25(6-9-27)21-43-35(30-18-26(37)7-11-31(30)41-43)36(45)42-51(48,49)29-10-12-33(44(46)47)32(19-29)40-15-13-24-4-3-14-39-20-24/h3-12,14,16-20,40H,13,15,21H2,1-2H3,(H,42,45)/f/h42H

InChI_3D 1S/C36H31Cl2N6O6S/c1-22-16-28(17-23(2)34(22)38)50-27-8-5-25(6-9-27)21-43-35(30-18-26(37)7-11-31(30)41-43)36(45)42-51(48,49)29-10-12-33(44(46)47)32(19-29)40-15-13-24-4-3-14-39-20-24/h3-12,14,16-20,40H,13,15,21H2,1-2H3,(H,42,45)(H,46,47)

AuxInfo 1/1/N:32,33,1,2,3,4,10,7,8,9,5,6,34,15,36,12,13,11,14,16,35,20,21,19,18,28,25,26,27,17,22,23,24,29,30,31,50,51,37,40,38,41,39,42,44,43,45,46,47,48,49/E:(1,2)(5,6)(8,9)(16,17)(22,23)(46,47)(48,49)/F:m/E:m/CRV:44.5,51.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d6;d5;;;;;s1;;s11;s3d4;s2d16;d12;s13;s5s17;s14;s6d23;s7d8;s12d13;s9d14;s10d11;s20d21;d17;s30;s20;s21;s19;s18;s34;d15s16;d22;s30s35s38;s23s36;s31;s24;s42;d31;d42;;;s25s26;s27s41d46d47;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;/rC:9.2407,-.8305,0;8.5737,-1.5756,0;5.7832,1.3698,0;5.7834,-.3652,0;.868,1.5137,0;4.2412,-5.0807,0;6.7884,1.3699,0;6.7886,-.3651,0;3.9307,-4.1247,0;0,1.0058,0;.868,-.4979,0;8.2936,2.2331,0;9.7962,1.3657,0;5.5808,-3.5886,0;10.2239,-1.0395,0;9.8631,-2.7366,0;1.736,-.0013,0;5.2858,.5023,0;8.8799,-2.5276,0;8.7961,3.1037,0;10.2987,2.2363,0;1.736,1.0058,0;5.8913,-4.5446,0;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;3.0028,-1.2637,0;8.2935,3.9682,0;11.2987,2.2334,0;8.2097,-3.2697,0;4.2858,.5023,0;7.5394,-4.0119,0;10.5401,-1.9937,0;2.6938,1.3168,0;3.2858,.5022,0;6.8692,-4.754,0;3.9809,-1.4716,0;5.529,-6.2369,0;6.5071,-6.4448,0;2.3336,-2.0068,0;4.8598,-6.98,0;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;9.0855,-.3552,0;8.0846,-1.4716,0;5.5326,1.8025,0;5.5327,-.7978,0;.868,2.0137,0;3.9072,-5.4527,0;7.0371,1.8037,0;7.0373,-.7988,0;3.4413,-4.0221,0;-.4337,1.2545,0;.8677,-.9979,0;7.7936,2.2324,0;10.0456,.9323,0;5.9164,-3.218,0;10.5574,-.667,0;10.0162,-3.2126,0;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;8.5807,-3.6048,0;7.8386,-2.9346,0;4.2858,.0023,0;4.2858,1.0023,0;7.9105,-4.347,0;7.1684,-3.6767,0;7.023,-5.2298,0;4.3155,-1.1001,0;

Duplicates CHEMBL5197460_t0;CHEMBL5197460_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197460_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197460_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197460_t0.sdf

Formula	C₃₆H₃₀Cl₂N₆O₆S
MW	745.64
InChIKey	HYLLTCUSKJQRPN-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.01
logP	9.8363
PSA	173.25
MR	196.39
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.35878
PM7_Total_Energy_ev	-8421.41464
PM7_Electronic_Energy_ev	-98034.73212
PM7_Dipole_Debye	5.13218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	573.95
PM7_COSMO_Volue_cubic_ang	849.46
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.7934093596386345
OPENEYE_Name	5-chloro-2-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]-~{N}-[4-nitro-3-[2-(3-pyridyl)ethylamino]phenyl]sulfonyl-indazole-3-carboxamide
SMILES	c1cc(cnc1)CCNc2cc(ccc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3c4cc(ccc4nn3Cc5ccc(cc5)Oc6cc(c(c(c6)C)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(n(n2)Cc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl)C(=O)NS(=O)(=O)c1ccc(c(c1)NCCc1cccnc1)[N](=O)O
InChI	1/C36H30Cl2N6O6S/c1-22-16-28(17-23(2)34(22)38)50-27-8-5-25(6-9-27)21-43-35(30-18-26(37)7-11-31(30)41-43)36(45)42-51(48,49)29-10-12-33(44(46)47)32(19-29)40-15-13-24-4-3-14-39-20-24/h3-12,14,16-20,40H,13,15,21H2,1-2H3,(H,42,45)/f/h42H
InChI_3D	1S/C36H31Cl2N6O6S/c1-22-16-28(17-23(2)34(22)38)50-27-8-5-25(6-9-27)21-43-35(30-18-26(37)7-11-31(30)41-43)36(45)42-51(48,49)29-10-12-33(44(46)47)32(19-29)40-15-13-24-4-3-14-39-20-24/h3-12,14,16-20,40H,13,15,21H2,1-2H3,(H,42,45)(H,46,47)
AuxInfo	1/1/N:32,33,1,2,3,4,10,7,8,9,5,6,34,15,36,12,13,11,14,16,35,20,21,19,18,28,25,26,27,17,22,23,24,29,30,31,50,51,37,40,38,41,39,42,44,43,45,46,47,48,49/E:(1,2)(5,6)(8,9)(16,17)(22,23)(46,47)(48,49)/F:m/E:m/CRV:44.5,51.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d6;d5;;;;;s1;;s11;s3d4;s2d16;d12;s13;s5s17;s14;s6d23;s7d8;s12d13;s9d14;s10d11;s20d21;d17;s30;s20;s21;s19;s18;s34;d15s16;d22;s30s35s38;s23s36;s31;s24;s42;d31;d42;;;s25s26;s27s41d46d47;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;/rC:9.2407,-.8305,0;8.5737,-1.5756,0;5.7832,1.3698,0;5.7834,-.3652,0;.868,1.5137,0;4.2412,-5.0807,0;6.7884,1.3699,0;6.7886,-.3651,0;3.9307,-4.1247,0;0,1.0058,0;.868,-.4979,0;8.2936,2.2331,0;9.7962,1.3657,0;5.5808,-3.5886,0;10.2239,-1.0395,0;9.8631,-2.7366,0;1.736,-.0013,0;5.2858,.5023,0;8.8799,-2.5276,0;8.7961,3.1037,0;10.2987,2.2363,0;1.736,1.0058,0;5.8913,-4.5446,0;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;3.0028,-1.2637,0;8.2935,3.9682,0;11.2987,2.2334,0;8.2097,-3.2697,0;4.2858,.5023,0;7.5394,-4.0119,0;10.5401,-1.9937,0;2.6938,1.3168,0;3.2858,.5022,0;6.8692,-4.754,0;3.9809,-1.4716,0;5.529,-6.2369,0;6.5071,-6.4448,0;2.3336,-2.0068,0;4.8598,-6.98,0;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;9.0855,-.3552,0;8.0846,-1.4716,0;5.5326,1.8025,0;5.5327,-.7978,0;.868,2.0137,0;3.9072,-5.4527,0;7.0371,1.8037,0;7.0373,-.7988,0;3.4413,-4.0221,0;-.4337,1.2545,0;.8677,-.9979,0;7.7936,2.2324,0;10.0456,.9323,0;5.9164,-3.218,0;10.5574,-.667,0;10.0162,-3.2126,0;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;8.5807,-3.6048,0;7.8386,-2.9346,0;4.2858,.0023,0;4.2858,1.0023,0;7.9105,-4.347,0;7.1684,-3.6767,0;7.023,-5.2298,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5197460_t0;CHEMBL5197460_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197460_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197460_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197460_t0.sdf