CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192352_t0 (2534723)

Formula C₁₂H₉N₅O₃S₂

MW 335.36

InChIKey IRHPCJOGNMKBHW-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 3.146

PSA 173.87

MR 84.5619

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.6612

PM7_Total_Energy_ev -3761.3326

PM7_Electronic_Energy_ev -23443.93925

PM7_Dipole_Debye 7.75972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 325.49

PM7_COSMO_Volue_cubic_ang 343.83

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -5.598

PM7_Electronigativity_ev 5.598

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 4.3464083217753124

OPENEYE_Name 2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-nitrothiazol-2-yl)acetamide

SMILES c1ccc2c(c1)nc([nH]2)SCC(=O)Nc3ncc(s3)[N+](=O)[O-]

Canonical_SMILES O=C(Nc1ncc(s1)[N](=O)O)CSc1nc2c([nH]1)cccc2

InChI 1/C12H9N5O3S2/c18-9(16-11-13-5-10(22-11)17(19)20)6-21-12-14-7-3-1-2-4-8(7)15-12/h1-5H,6H2,(H,14,15)(H,13,16,18)/f/h14,16H

InChI_3D 1S/C12H10N5O3S2/c18-9(16-11-13-5-10(22-11)17(19)20)6-21-12-14-7-3-1-2-4-8(7)15-12/h1-5H,6H2,(H,14,15)(H,19,20)(H,13,16,18)

AuxInfo 1/1/N:1,2,3,4,5,12,6,7,11,8,10,9,13,14,15,16,17,19,18,20,22,21/E:(1,2)(3,4)(7,8)(14,15)(19,20)/F:2,1,4,3,5,12,7,6,11,8,10,9,13,15,14,16,17,19,18,20,22,21/E:(19,20)/CRV:17.5/rA:31nCCCCCCCCCCCCNNNNN+O-OOSSHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;s11;s5d10;s6d9;s7s9;s10s11;s8;s17;d11;d17;s8s10;s9s12;s1;s2;s3;s4;s5;s12;s12;s15;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.6223,5.5529,0;1.736,-.0013,0;1.736,1.0058,0;6.4877,5.0518,0;3.2858,.5022,0;5.2856,3.9664,0;5.2857,2.2344,0;4.7857,1.3683,0;4.879,4.8818,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7856,3.1004,0;7.4005,5.4602,0;7.5033,6.4549,0;6.2857,2.2344,0;8.2106,4.8738,0;6.2844,4.0724,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.57,6.0502,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.2856,3.1003,0;

Duplicates CHEMBL5192352_t0;CHEMBL5192352_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192352_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192352_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192352_t0.sdf

Formula	C₁₂H₉N₅O₃S₂
MW	335.36
InChIKey	IRHPCJOGNMKBHW-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	3.146
PSA	173.87
MR	84.5619
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.6612
PM7_Total_Energy_ev	-3761.3326
PM7_Electronic_Energy_ev	-23443.93925
PM7_Dipole_Debye	7.75972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	325.49
PM7_COSMO_Volue_cubic_ang	343.83
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-5.598
PM7_Electronigativity_ev	5.598
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	4.3464083217753124
OPENEYE_Name	2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-nitrothiazol-2-yl)acetamide
SMILES	c1ccc2c(c1)nc([nH]2)SCC(=O)Nc3ncc(s3)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ncc(s1)[N](=O)O)CSc1nc2c([nH]1)cccc2
InChI	1/C12H9N5O3S2/c18-9(16-11-13-5-10(22-11)17(19)20)6-21-12-14-7-3-1-2-4-8(7)15-12/h1-5H,6H2,(H,14,15)(H,13,16,18)/f/h14,16H
InChI_3D	1S/C12H10N5O3S2/c18-9(16-11-13-5-10(22-11)17(19)20)6-21-12-14-7-3-1-2-4-8(7)15-12/h1-5H,6H2,(H,14,15)(H,19,20)(H,13,16,18)
AuxInfo	1/1/N:1,2,3,4,5,12,6,7,11,8,10,9,13,14,15,16,17,19,18,20,22,21/E:(1,2)(3,4)(7,8)(14,15)(19,20)/F:2,1,4,3,5,12,7,6,11,8,10,9,13,15,14,16,17,19,18,20,22,21/E:(19,20)/CRV:17.5/rA:31nCCCCCCCCCCCCNNNNN+O-OOSSHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;s11;s5d10;s6d9;s7s9;s10s11;s8;s17;d11;d17;s8s10;s9s12;s1;s2;s3;s4;s5;s12;s12;s15;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.6223,5.5529,0;1.736,-.0013,0;1.736,1.0058,0;6.4877,5.0518,0;3.2858,.5022,0;5.2856,3.9664,0;5.2857,2.2344,0;4.7857,1.3683,0;4.879,4.8818,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7856,3.1004,0;7.4005,5.4602,0;7.5033,6.4549,0;6.2857,2.2344,0;8.2106,4.8738,0;6.2844,4.0724,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.57,6.0502,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.2856,3.1003,0;
Duplicates	CHEMBL5192352_t0;CHEMBL5192352_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192352_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192352_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192352_t0.sdf