CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197146 (2539999)

Formula C₁₁H₁₂FN₃O₂

MW 237.23

InChIKey VVMPXMGUBJJZTE-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

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 2.72

logP 2.7319

PSA 67.01

MR 61.4524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.23952

PM7_Total_Energy_ev -3127.94541

PM7_Electronic_Energy_ev -18018.35241

PM7_Dipole_Debye 4.65196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 259.01

PM7_COSMO_Volue_cubic_ang 263.28

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.8228256586755283

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

SMILES c1cc(cc2c1nc([nH]2)NC(=O)OC(C)C)F

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

InChI 1/C11H12FN3O2/c1-6(2)17-11(16)15-10-13-8-4-3-7(12)5-9(8)14-10/h3-6H,1-2H3,(H2,13,14,15,16)/f/h14-15H

InChI_3D 1S/C11H12FN3O2/c1-6(2)17-11(16)15-10-13-8-4-3-7(12)5-9(8)14-10/h3-6H,1-2H3,(H2,13,14,15,16)

AuxInfo 1/1/N:9,10,2,1,3,11,6,4,5,7,8,17,12,13,14,15,16/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNNNOOFHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s9s10;s4d7;s5s7;s7s8;d8;s8s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s13;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.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 CHEMBL5197146

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197146.sdf

Formula	C₁₁H₁₂FN₃O₂
MW	237.23
InChIKey	VVMPXMGUBJJZTE-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
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	2.72
logP	2.7319
PSA	67.01
MR	61.4524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.23952
PM7_Total_Energy_ev	-3127.94541
PM7_Electronic_Energy_ev	-18018.35241
PM7_Dipole_Debye	4.65196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	259.01
PM7_COSMO_Volue_cubic_ang	263.28
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.8228256586755283
OPENEYE_Name	isopropyl ~{N}-(6-fluoro-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc(cc2c1nc([nH]2)NC(=O)OC(C)C)F
Canonical_SMILES	CC(OC(=O)Nc1nc2c([nH]1)cc(cc2)F)C
InChI	1/C11H12FN3O2/c1-6(2)17-11(16)15-10-13-8-4-3-7(12)5-9(8)14-10/h3-6H,1-2H3,(H2,13,14,15,16)/f/h14-15H
InChI_3D	1S/C11H12FN3O2/c1-6(2)17-11(16)15-10-13-8-4-3-7(12)5-9(8)14-10/h3-6H,1-2H3,(H2,13,14,15,16)
AuxInfo	1/1/N:9,10,2,1,3,11,6,4,5,7,8,17,12,13,14,15,16/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNNNOOFHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s9s10;s4d7;s5s7;s7s8;d8;s8s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s13;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.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	CHEMBL5197146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197146.sdf