CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3392 (1224)

Formula C₉H₉N₃O₂

MW 191.19

InChIKey TWFZGCMQGLPBSX-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

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 1.65

logP 1.8142

PSA 67.01

MR 51.8804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.90631

PM7_Total_Energy_ev -2375.54451

PM7_Electronic_Energy_ev -12967.76691

PM7_Dipole_Debye 2.9642

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 214.07

PM7_COSMO_Volue_cubic_ang 211.52

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.5990404678362573

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

SMILES c1ccc2c(c1)nc([nH]2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)cccc2

InChI 1/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)/f/h10,12H

InChI_3D 1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,13,14/E:(2,3)(4,5)(6,7)(10,11)/F:9,2,1,4,3,6,5,7,8,11,10,12,13,14/rA:23nCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5d7;s6s7;s7s8;d8;s8s9;s1;s2;s3;s4;s9;s9;s9;s11;s12;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7858,-.3637,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7858,-.3637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.7189,-.9797,0;5.8529,-1.4797,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates ChEBI3392

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3392.sdf

Formula	C₉H₉N₃O₂
MW	191.19
InChIKey	TWFZGCMQGLPBSX-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
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	1.65
logP	1.8142
PSA	67.01
MR	51.8804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.90631
PM7_Total_Energy_ev	-2375.54451
PM7_Electronic_Energy_ev	-12967.76691
PM7_Dipole_Debye	2.9642
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	214.07
PM7_COSMO_Volue_cubic_ang	211.52
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.5990404678362573
OPENEYE_Name	methyl ~{N}-(1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1ccc2c(c1)nc([nH]2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)cccc2
InChI	1/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)/f/h10,12H
InChI_3D	1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,13,14/E:(2,3)(4,5)(6,7)(10,11)/F:9,2,1,4,3,6,5,7,8,11,10,12,13,14/rA:23nCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5d7;s6s7;s7s8;d8;s8s9;s1;s2;s3;s4;s9;s9;s9;s11;s12;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7858,-.3637,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7858,-.3637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.7189,-.9797,0;5.8529,-1.4797,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	ChEBI3392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3392.sdf