CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194741 (2537372)

Formula C₁₂H₁₂N₄O₂

MW 244.25

InChIKey VNDKAXZCNMTHSN-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.46448

PSA 90.8

MR 66.2094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.29541

PM7_Total_Energy_ev -2970.71255

PM7_Electronic_Energy_ev -18229.35055

PM7_Dipole_Debye 7.22275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 276.01

PM7_COSMO_Volue_cubic_ang 281.31

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 3.297722663776493

OPENEYE_Name isopropyl ~{N}-(6-cyano-1~{H}-benzimidazol-2-yl)carbamate

SMILES C(#N)c1ccc2c(c1)[nH]c(n2)NC(=O)OC(C)C

Canonical_SMILES N#Cc1ccc2c(c1)[nH]c(n2)NC(=O)OC(C)C

InChI 1/C12H12N4O2/c1-7(2)18-12(17)16-11-14-9-4-3-8(6-13)5-10(9)15-11/h3-5,7H,1-2H3,(H2,14,15,16,17)/f/h15-16H

InChI_3D 1S/C12H12N4O2/c1-7(2)18-12(17)16-11-14-9-4-3-8(6-13)5-10(9)15-11/h3-5,7H,1-2H3,(H2,14,15,16,17)

AuxInfo 1/1/N:10,11,2,3,4,1,12,5,6,7,8,9,13,14,15,16,17,18/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;;;;s10s11;t1;s6d8;s7s8;s8s9;d9;s9s12;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s15;s16;/rC:-.8675,1.5033,0;;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;-1.735,2.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;5.6699,-2.1627,0;5.1699,-1.2967,0;4.9869,-1.9798,0;7.4019,-1.1626,0;6.9019,-.2966,0;7.5849,-.4796,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5194741

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194741.sdf

Formula	C₁₂H₁₂N₄O₂
MW	244.25
InChIKey	VNDKAXZCNMTHSN-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.46448
PSA	90.8
MR	66.2094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.29541
PM7_Total_Energy_ev	-2970.71255
PM7_Electronic_Energy_ev	-18229.35055
PM7_Dipole_Debye	7.22275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	276.01
PM7_COSMO_Volue_cubic_ang	281.31
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	3.297722663776493
OPENEYE_Name	isopropyl ~{N}-(6-cyano-1~{H}-benzimidazol-2-yl)carbamate
SMILES	C(#N)c1ccc2c(c1)[nH]c(n2)NC(=O)OC(C)C
Canonical_SMILES	N#Cc1ccc2c(c1)[nH]c(n2)NC(=O)OC(C)C
InChI	1/C12H12N4O2/c1-7(2)18-12(17)16-11-14-9-4-3-8(6-13)5-10(9)15-11/h3-5,7H,1-2H3,(H2,14,15,16,17)/f/h15-16H
InChI_3D	1S/C12H12N4O2/c1-7(2)18-12(17)16-11-14-9-4-3-8(6-13)5-10(9)15-11/h3-5,7H,1-2H3,(H2,14,15,16,17)
AuxInfo	1/1/N:10,11,2,3,4,1,12,5,6,7,8,9,13,14,15,16,17,18/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;;;;s10s11;t1;s6d8;s7s8;s8s9;d9;s9s12;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s15;s16;/rC:-.8675,1.5033,0;;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;-1.735,2.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;5.6699,-2.1627,0;5.1699,-1.2967,0;4.9869,-1.9798,0;7.4019,-1.1626,0;6.9019,-.2966,0;7.5849,-.4796,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5194741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194741.sdf