CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191842 (2534182)

Formula C₁₂H₁₅N₃O₂

MW 233.27

InChIKey WDUKHEQSCFLQKT-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.9012

PSA 67.01

MR 66.4604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.84552

PM7_Total_Energy_ev -2825.87933

PM7_Electronic_Energy_ev -17718.50175

PM7_Dipole_Debye 3.01266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 270.05

PM7_COSMO_Volue_cubic_ang 276.84

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.4194010923771074

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

SMILES c1cc2c(cc1C)[nH]c(n2)NC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)Nc1nc2c([nH]1)cc(cc2)C)C

InChI 1/C12H15N3O2/c1-7(2)17-12(16)15-11-13-9-5-4-8(3)6-10(9)14-11/h4-7H,1-3H3,(H2,13,14,15,16)/f/h14-15H

InChI_3D 1S/C12H15N3O2/c1-7(2)17-12(16)15-11-13-9-5-4-8(3)6-10(9)14-11/h4-7H,1-3H3,(H2,13,14,15,16)

AuxInfo 1/1/N:10,11,9,1,2,3,12,4,5,6,7,8,13,14,15,16,17/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;;;s10s11;s5d7;s6s7;s7s8;d8;s8s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;/rC:;.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;-.8675,1.5033,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;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;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;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 CHEMBL5191842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191842.sdf

Formula	C₁₂H₁₅N₃O₂
MW	233.27
InChIKey	WDUKHEQSCFLQKT-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.9012
PSA	67.01
MR	66.4604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.84552
PM7_Total_Energy_ev	-2825.87933
PM7_Electronic_Energy_ev	-17718.50175
PM7_Dipole_Debye	3.01266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	270.05
PM7_COSMO_Volue_cubic_ang	276.84
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.4194010923771074
OPENEYE_Name	isopropyl ~{N}-(6-methyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc2c(cc1C)[nH]c(n2)NC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)Nc1nc2c([nH]1)cc(cc2)C)C
InChI	1/C12H15N3O2/c1-7(2)17-12(16)15-11-13-9-5-4-8(3)6-10(9)14-11/h4-7H,1-3H3,(H2,13,14,15,16)/f/h14-15H
InChI_3D	1S/C12H15N3O2/c1-7(2)17-12(16)15-11-13-9-5-4-8(3)6-10(9)14-11/h4-7H,1-3H3,(H2,13,14,15,16)
AuxInfo	1/1/N:10,11,9,1,2,3,12,4,5,6,7,8,13,14,15,16,17/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;;;s10s11;s5d7;s6s7;s7s8;d8;s8s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;/rC:;.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;-.8675,1.5033,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;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;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;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	CHEMBL5191842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191842.sdf