CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28182_t1 (8074)

Formula C₄H₆N₂O

MW 98.1

InChIKey QDYTUZCWBJRHKK-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.098

PSA 48.91

MR 24.7155

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.06265

PM7_Total_Energy_ev -1239.40839

PM7_Electronic_Energy_ev -4921.91315

PM7_Dipole_Debye 4.45698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.71

PM7_COSMO_Area_square_ang 128.49

PM7_COSMO_Volue_cubic_ang 116

PM7_Electron_Affinity_ev -0.71

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 1.8769199182185436

OPENEYE_Name 1~{H}-imidazol-5-ylmethanol

SMILES c1c([nH]cn1)CO

Canonical_SMILES OCc1cnc[nH]1

InChI 1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h6H

InChI_3D 1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)

AuxInfo 1/1/N:1,4,2,3,6,5,7/F:m/rA:13nCCCCNNOHHHHHH/rB:;d1;s3;s2s3;s1d2;s4;s1;s2;s4;s4;s5;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.2089,1.5692,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-2.5803,1.2345,0;

Duplicates ChEBI28182_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t1.sdf

Formula	C₄H₆N₂O
MW	98.1
InChIKey	QDYTUZCWBJRHKK-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.098
PSA	48.91
MR	24.7155
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.06265
PM7_Total_Energy_ev	-1239.40839
PM7_Electronic_Energy_ev	-4921.91315
PM7_Dipole_Debye	4.45698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.71
PM7_COSMO_Area_square_ang	128.49
PM7_COSMO_Volue_cubic_ang	116
PM7_Electron_Affinity_ev	-0.71
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	1.8769199182185436
OPENEYE_Name	1~{H}-imidazol-5-ylmethanol
SMILES	c1c([nH]cn1)CO
Canonical_SMILES	OCc1cnc[nH]1
InChI	1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h6H
InChI_3D	1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
AuxInfo	1/1/N:1,4,2,3,6,5,7/F:m/rA:13nCCCCNNOHHHHHH/rB:;d1;s3;s2s3;s1d2;s4;s1;s2;s4;s4;s5;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.2089,1.5692,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-2.5803,1.2345,0;
Duplicates	ChEBI28182_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t1.sdf