CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186469 (2528320)

Formula C₉H₈N₂O₃

MW 192.17

InChIKey XQLMTQUHXZUQBR-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP 1.2226

PSA 68.26

MR 47.2013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.42551

PM7_Total_Energy_ev -2470.08015

PM7_Electronic_Energy_ev -13398.88774

PM7_Dipole_Debye 3.99767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 205.27

PM7_COSMO_Volue_cubic_ang 216.62

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 2.772752869828893

OPENEYE_Name 1-(3-furylmethyl)imidazole-2-carboxylic acid

SMILES c1cocc1Cn2ccnc2C(=O)O

Canonical_SMILES OC(=O)c1nccn1Cc1cocc1

InChI 1/C9H8N2O3/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H8N2O3/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,14,13/E:(12,13)/F:1,2,3,4,9,5,6,7,8,10,11,14,12,13/rA:22nCCCCCCCCCNNOOOHHHHHHHH/rB:;d2;d1;;s1d5;;s7;s6;s2d7;s3s7s9;d8;s4s5;s8;s1;s2;s3;s4;s5;s9;s9;s14;/rC:-.3142,4.129,0;;-.3065,.9519,0;-.0053,5.0801,0;1.3077,4.1316,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;.9951,5.0863,0;2.4738,2.2375,0;-.7895,3.9739,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3005,5.4837,0;1.7835,3.9777,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5186469

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186469.sdf

Formula	C₉H₈N₂O₃
MW	192.17
InChIKey	XQLMTQUHXZUQBR-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	1.2226
PSA	68.26
MR	47.2013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.42551
PM7_Total_Energy_ev	-2470.08015
PM7_Electronic_Energy_ev	-13398.88774
PM7_Dipole_Debye	3.99767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	205.27
PM7_COSMO_Volue_cubic_ang	216.62
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	2.772752869828893
OPENEYE_Name	1-(3-furylmethyl)imidazole-2-carboxylic acid
SMILES	c1cocc1Cn2ccnc2C(=O)O
Canonical_SMILES	OC(=O)c1nccn1Cc1cocc1
InChI	1/C9H8N2O3/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H8N2O3/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,14,13/E:(12,13)/F:1,2,3,4,9,5,6,7,8,10,11,14,12,13/rA:22nCCCCCCCCCNNOOOHHHHHHHH/rB:;d2;d1;;s1d5;;s7;s6;s2d7;s3s7s9;d8;s4s5;s8;s1;s2;s3;s4;s5;s9;s9;s14;/rC:-.3142,4.129,0;;-.3065,.9519,0;-.0053,5.0801,0;1.3077,4.1316,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;.9951,5.0863,0;2.4738,2.2375,0;-.7895,3.9739,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3005,5.4837,0;1.7835,3.9777,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5186469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186469.sdf