CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6852_t0 (3099)

Formula C₉H₉N₃O₃

MW 207.19

InChIKey UINGPWWYGSJYAY-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.5198

PSA 87.24

MR 53.9034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.61636

PM7_Total_Energy_ev -2670.9396

PM7_Electronic_Energy_ev -14641.63771

PM7_Dipole_Debye 3.59878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 223.42

PM7_COSMO_Volue_cubic_ang 222.43

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.714179698882953

OPENEYE_Name methyl ~{N}-(5-hydroxy-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1cc(cc2c1[nH]c(n2)NC(=O)OC)O

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)ccc(c2)O

InChI 1/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)/f/h10,12H

InChI_3D 1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)

AuxInfo 1/1/N:9,2,1,3,6,5,4,7,8,11,10,12,14,13,15/F:m/rA:24nCCCCCCCCCNNNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4d7;s5s7;s7s8;d8;s6;s8s9;s1;s2;s3;s9;s9;s9;s11;s12;s14;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.7859,-1.3695,0;-.8653,-1.507,0;4.2859,-2.2356,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;-.8646,-2.007,0;

Duplicates ChEBI6852_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t0.sdf

Formula	C₉H₉N₃O₃
MW	207.19
InChIKey	UINGPWWYGSJYAY-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.5198
PSA	87.24
MR	53.9034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.61636
PM7_Total_Energy_ev	-2670.9396
PM7_Electronic_Energy_ev	-14641.63771
PM7_Dipole_Debye	3.59878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	223.42
PM7_COSMO_Volue_cubic_ang	222.43
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.714179698882953
OPENEYE_Name	methyl ~{N}-(5-hydroxy-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc(cc2c1[nH]c(n2)NC(=O)OC)O
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)ccc(c2)O
InChI	1/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)/f/h10,12H
InChI_3D	1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)
AuxInfo	1/1/N:9,2,1,3,6,5,4,7,8,11,10,12,14,13,15/F:m/rA:24nCCCCCCCCCNNNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4d7;s5s7;s7s8;d8;s6;s8s9;s1;s2;s3;s9;s9;s9;s11;s12;s14;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.7859,-1.3695,0;-.8653,-1.507,0;4.2859,-2.2356,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;-.8646,-2.007,0;
Duplicates	ChEBI6852_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t0.sdf