CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6852_t1 (3100)

Formula C₉H₉N₃O₃

MW 207.19

InChIKey UINGPWWYGSJYAY-WYCIUFAENA-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 -58.25594

PM7_Total_Energy_ev -2670.52071

PM7_Electronic_Energy_ev -14571.43373

PM7_Dipole_Debye 6.25823

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 225.26

PM7_COSMO_Volue_cubic_ang 224.2

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.5734319672131147

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

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

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)cc(cc2)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/h11-12H

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;;;;s4s7;s5d7;s7s8;d8;s6;s8s9;s1;s2;s3;s9;s9;s9;s10;s12;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;4.2857,2.2343,0;-.8675,1.5033,0;5.7857,1.3684,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;-1.2998,1.252,0;

Duplicates ChEBI6852_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t1.sdf

Formula	C₉H₉N₃O₃
MW	207.19
InChIKey	UINGPWWYGSJYAY-WYCIUFAENA-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	-58.25594
PM7_Total_Energy_ev	-2670.52071
PM7_Electronic_Energy_ev	-14571.43373
PM7_Dipole_Debye	6.25823
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	225.26
PM7_COSMO_Volue_cubic_ang	224.2
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.5734319672131147
OPENEYE_Name	methyl ~{N}-(6-hydroxy-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc(cc2c1nc([nH]2)NC(=O)OC)O
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)cc(cc2)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/h11-12H
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;;;;s4s7;s5d7;s7s8;d8;s6;s8s9;s1;s2;s3;s9;s9;s9;s10;s12;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;4.2857,2.2343,0;-.8675,1.5033,0;5.7857,1.3684,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;-1.2998,1.252,0;
Duplicates	ChEBI6852_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6852_t1.sdf