CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191189 (2533483)

Formula C₁₅H₁₂BrClN₄O₃S

MW 443.7

InChIKey ILZSFWFTBWCREC-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.743

PSA 115.46

MR 98.9136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.98462

PM7_Total_Energy_ev -4300.35046

PM7_Electronic_Energy_ev -30666.54466

PM7_Dipole_Debye 7.48471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 371.07

PM7_COSMO_Volue_cubic_ang 412.35

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 3.698391572879495

OPENEYE_Name 2-bromo-6-chloro-~{N}-(1-methyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide

SMILES c1cc(cc2c1n(cc2S(=O)(=O)N)C)NC(=O)c3cc(nc(c3)Br)Cl

Canonical_SMILES Clc1nc(Br)cc(c1)C(=O)Nc1ccc2c(c1)c(cn2C)S(=O)(=O)N

InChI 1/C15H12BrClN4O3S/c1-21-7-12(25(18,23)24)10-6-9(2-3-11(10)21)19-15(22)8-4-13(16)20-14(17)5-8/h2-7H,1H3,(H,19,22)(H2,18,23,24)/f/h19H,18H2

InChI_3D 1S/C15H12BrClN4O3S/c1-21-7-12(25(18,23)24)10-6-9(2-3-11(10)21)19-15(22)8-4-13(16)20-14(17)5-8/h2-7H,1H3,(H,19,22)(H2,18,23,24)

AuxInfo 1/1/N:15,2,1,5,4,3,6,8,10,7,9,11,13,12,14,25,24,18,19,16,17,20,21,22,23/E:(23,24)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSClBrHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s2d3;d6s7;s4;d5;s8;;d12s13;s6s9s15;;s10s14;d14;;;s11s18d21d22;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s18;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.7248,-3.0025,0;-2.5945,-1.5012,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-2.5902,-4.5064,0;-4.3296,-1.5038,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;

Duplicates CHEMBL5191189

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191189.sdf

Formula	C₁₅H₁₂BrClN₄O₃S
MW	443.7
InChIKey	ILZSFWFTBWCREC-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.743
PSA	115.46
MR	98.9136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.98462
PM7_Total_Energy_ev	-4300.35046
PM7_Electronic_Energy_ev	-30666.54466
PM7_Dipole_Debye	7.48471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	371.07
PM7_COSMO_Volue_cubic_ang	412.35
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	3.698391572879495
OPENEYE_Name	2-bromo-6-chloro-~{N}-(1-methyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide
SMILES	c1cc(cc2c1n(cc2S(=O)(=O)N)C)NC(=O)c3cc(nc(c3)Br)Cl
Canonical_SMILES	Clc1nc(Br)cc(c1)C(=O)Nc1ccc2c(c1)c(cn2C)S(=O)(=O)N
InChI	1/C15H12BrClN4O3S/c1-21-7-12(25(18,23)24)10-6-9(2-3-11(10)21)19-15(22)8-4-13(16)20-14(17)5-8/h2-7H,1H3,(H,19,22)(H2,18,23,24)/f/h19H,18H2
InChI_3D	1S/C15H12BrClN4O3S/c1-21-7-12(25(18,23)24)10-6-9(2-3-11(10)21)19-15(22)8-4-13(16)20-14(17)5-8/h2-7H,1H3,(H,19,22)(H2,18,23,24)
AuxInfo	1/1/N:15,2,1,5,4,3,6,8,10,7,9,11,13,12,14,25,24,18,19,16,17,20,21,22,23/E:(23,24)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSClBrHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s2d3;d6s7;s4;d5;s8;;d12s13;s6s9s15;;s10s14;d14;;;s11s18d21d22;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s18;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.7248,-3.0025,0;-2.5945,-1.5012,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-2.5902,-4.5064,0;-4.3296,-1.5038,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5191189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191189.sdf