CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196862_t0 (2539704)

Formula C₁₉H₁₂Cl₂N₆O₄S₂

MW 523.37

InChIKey JNVMQRCLEYHDKI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 4.8816

PSA 192.97

MR 128.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.43725

PM7_Total_Energy_ev -5676.2127

PM7_Electronic_Energy_ev -50466.74247

PM7_Dipole_Debye 6.86383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -2.031

PM7_COSMO_Area_square_ang 383.2

PM7_COSMO_Volue_cubic_ang 541.27

PM7_Electron_Affinity_ev 2.031

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -5.675

PM7_Electronigativity_ev 5.675

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 4.41899355104281

OPENEYE_Name 2-[4-[(6-chloro-8-nitro-4-oxo-1,3-benzothiazin-2-yl)sulfanylmethyl]triazol-1-yl]-~{N}-(4-chlorophenyl)acetamide

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)Cn1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C19H12Cl2N6O4S2/c20-10-1-3-12(4-2-10)22-16(28)8-26-7-13(24-25-26)9-32-19-23-18(29)14-5-11(21)6-15(27(30)31)17(14)33-19/h1-7H,8-9H2,(H,22,28)/f/h22H

InChI_3D 1S/C19H13Cl2N6O4S2/c20-10-1-3-12(4-2-10)22-16(28)8-26-7-13(24-25-26)9-32-19-23-18(29)14-5-11(21)6-15(27(30)31)17(14)33-19/h1-7H,8-9H2,(H,22,28)(H,30,31)

AuxInfo 1/1/N:3,4,1,2,5,6,7,19,18,12,13,9,14,8,10,17,11,15,16,32,33,24,22,20,21,23,25,28,27,26,29,31,30/E:(1,2)(3,4)(30,31)/F:m/E:m/CRV:27.5/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOSSClClHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s8d10;s3d4;s5d6;d7;s8;;;s14;s17;s14;d20;s15d16;s7s19s21;s9s17;s10;s25;d15;d17;d25;s11s16;s16s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s24;/rC:.0756,7.253,0;1.476,8.2772,0;-.5178,8.0643,0;.8826,9.0886,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;1.0695,7.3635,0;.8679,1.5135,0;1.7358,1.0056,0;-.1173,8.9862,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;2.654,6.664,0;4.3391,2.5082,0;3.2443,5.8569,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;1.6598,6.5564,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;3.0579,7.5788,0;1.7339,3.0135,0;2.6012,1.5123,0;4.3394,1.5082,0;-.7076,9.7934,0;-.8653,-.5013,0;-.1257,6.7953,0;1.9732,8.3303,0;-1.0147,8.009,0;1.0859,9.5454,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;3.6479,6.152,0;2.8408,5.5617,0;1.4579,6.0989,0;

Duplicates CHEMBL5196862_t0;CHEMBL5196862_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196862_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196862_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196862_t0.sdf

Formula	C₁₉H₁₂Cl₂N₆O₄S₂
MW	523.37
InChIKey	JNVMQRCLEYHDKI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	4.8816
PSA	192.97
MR	128.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.43725
PM7_Total_Energy_ev	-5676.2127
PM7_Electronic_Energy_ev	-50466.74247
PM7_Dipole_Debye	6.86383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-2.031
PM7_COSMO_Area_square_ang	383.2
PM7_COSMO_Volue_cubic_ang	541.27
PM7_Electron_Affinity_ev	2.031
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-5.675
PM7_Electronigativity_ev	5.675
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	4.41899355104281
OPENEYE_Name	2-[4-[(6-chloro-8-nitro-4-oxo-1,3-benzothiazin-2-yl)sulfanylmethyl]triazol-1-yl]-~{N}-(4-chlorophenyl)acetamide
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)Cn1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C19H12Cl2N6O4S2/c20-10-1-3-12(4-2-10)22-16(28)8-26-7-13(24-25-26)9-32-19-23-18(29)14-5-11(21)6-15(27(30)31)17(14)33-19/h1-7H,8-9H2,(H,22,28)/f/h22H
InChI_3D	1S/C19H13Cl2N6O4S2/c20-10-1-3-12(4-2-10)22-16(28)8-26-7-13(24-25-26)9-32-19-23-18(29)14-5-11(21)6-15(27(30)31)17(14)33-19/h1-7H,8-9H2,(H,22,28)(H,30,31)
AuxInfo	1/1/N:3,4,1,2,5,6,7,19,18,12,13,9,14,8,10,17,11,15,16,32,33,24,22,20,21,23,25,28,27,26,29,31,30/E:(1,2)(3,4)(30,31)/F:m/E:m/CRV:27.5/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOSSClClHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s8d10;s3d4;s5d6;d7;s8;;;s14;s17;s14;d20;s15d16;s7s19s21;s9s17;s10;s25;d15;d17;d25;s11s16;s16s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s24;/rC:.0756,7.253,0;1.476,8.2772,0;-.5178,8.0643,0;.8826,9.0886,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;1.0695,7.3635,0;.8679,1.5135,0;1.7358,1.0056,0;-.1173,8.9862,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;2.654,6.664,0;4.3391,2.5082,0;3.2443,5.8569,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;1.6598,6.5564,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;3.0579,7.5788,0;1.7339,3.0135,0;2.6012,1.5123,0;4.3394,1.5082,0;-.7076,9.7934,0;-.8653,-.5013,0;-.1257,6.7953,0;1.9732,8.3303,0;-1.0147,8.009,0;1.0859,9.5454,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;3.6479,6.152,0;2.8408,5.5617,0;1.4579,6.0989,0;
Duplicates	CHEMBL5196862_t0;CHEMBL5196862_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196862_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196862_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196862_t0.sdf