CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28182_t0 (8073)

Formula C₄H₆N₂O

MW 98.1

InChIKey QDYTUZCWBJRHKK-JSWHHWTPNA-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 -6.85548

PM7_Total_Energy_ev -1239.31295

PM7_Electronic_Energy_ev -4876.99161

PM7_Dipole_Debye 2.33347

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev 0.708

PM7_COSMO_Area_square_ang 129.4

PM7_COSMO_Volue_cubic_ang 116.81

PM7_Electron_Affinity_ev -0.708

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 10.08

PM7_Global_Hardness_ev 5.04

PM7_Global_Softness_ev 0.1984126984126984

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.26

PM7_Electrophilicity_ev 1.8617285714285714

OPENEYE_Name 1~{H}-imidazol-4-ylmethanol

SMILES c1c(nc[nH]1)CO

Canonical_SMILES OCc1c[nH]cn1

InChI 1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h5H

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;d2s3;s1s2;s4;s1;s2;s4;s4;s6;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;-.6685,-3.0254,0;

Duplicates ChEBI28182_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t0.sdf

Formula	C₄H₆N₂O
MW	98.1
InChIKey	QDYTUZCWBJRHKK-JSWHHWTPNA-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	-6.85548
PM7_Total_Energy_ev	-1239.31295
PM7_Electronic_Energy_ev	-4876.99161
PM7_Dipole_Debye	2.33347
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	0.708
PM7_COSMO_Area_square_ang	129.4
PM7_COSMO_Volue_cubic_ang	116.81
PM7_Electron_Affinity_ev	-0.708
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	10.08
PM7_Global_Hardness_ev	5.04
PM7_Global_Softness_ev	0.1984126984126984
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.26
PM7_Electrophilicity_ev	1.8617285714285714
OPENEYE_Name	1~{H}-imidazol-4-ylmethanol
SMILES	c1c(nc[nH]1)CO
Canonical_SMILES	OCc1c[nH]cn1
InChI	1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h5H
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;d2s3;s1s2;s4;s1;s2;s4;s4;s6;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;-.6685,-3.0254,0;
Duplicates	ChEBI28182_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28182_t0.sdf