CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28470_p0 (8232)

Formula C₃H₄N₂O

MW 84.08

InChIKey CAAMSDWKXXPUJR-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP -1.0911

PSA 41.46

MR 28.3487

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.12809

PM7_Total_Energy_ev -1089.58827

PM7_Electronic_Energy_ev -3861.74917

PM7_Dipole_Debye 2.62944

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.372

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 109.62

PM7_COSMO_Volue_cubic_ang 94.97

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 10.372

PM7_Energy_Gap_ev 10.248

PM7_Global_Hardness_ev 5.124

PM7_Global_Softness_ev 0.195160031225605

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -1.281

PM7_Electrophilicity_ev 2.6875003903200625

OPENEYE_Name 1,4-dihydroimidazol-5-one

SMILES C1=NCC(=O)N1

Canonical_SMILES C1N=CNC1=O

InChI 1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/f/h5H

InChI_3D 1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)

AuxInfo 1/1/N:3,1,2,4,5,6/F:m/rA:10nCCCNNOHHHH/rB:;s2;d1s3;s1s2;d2;s1;s3;s3;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;1.7888,1.1058,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates ChEBI28470_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p0.sdf

Formula	C₃H₄N₂O
MW	84.08
InChIKey	CAAMSDWKXXPUJR-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	-1.0911
PSA	41.46
MR	28.3487
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.12809
PM7_Total_Energy_ev	-1089.58827
PM7_Electronic_Energy_ev	-3861.74917
PM7_Dipole_Debye	2.62944
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.372
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	109.62
PM7_COSMO_Volue_cubic_ang	94.97
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	10.372
PM7_Energy_Gap_ev	10.248
PM7_Global_Hardness_ev	5.124
PM7_Global_Softness_ev	0.195160031225605
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-1.281
PM7_Electrophilicity_ev	2.6875003903200625
OPENEYE_Name	1,4-dihydroimidazol-5-one
SMILES	C1=NCC(=O)N1
Canonical_SMILES	C1N=CNC1=O
InChI	1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/f/h5H
InChI_3D	1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6/F:m/rA:10nCCCNNOHHHH/rB:;s2;d1s3;s1s2;d2;s1;s3;s3;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;1.7888,1.1058,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	ChEBI28470_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p0.sdf