CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187907_t1 (102283)

Formula C₅H₆NO₂

MW 112.11

InChIKey DEGYEYOUWBJGDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 0.102

PSA 40.54

MR 31.3015

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.94872

PM7_Total_Energy_ev -1470.60123

PM7_Electronic_Energy_ev -5980.39161

PM7_Dipole_Debye 5.00592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.305

PM7_LUMO_Energy_ev 4.258

PM7_COSMO_Area_square_ang 139.8

PM7_COSMO_Volue_cubic_ang 131.04

PM7_Electron_Affinity_ev -4.258

PM7_Ionization_Energy_ev 2.305

PM7_Energy_Gap_ev 6.563

PM7_Global_Hardness_ev 3.2815

PM7_Global_Softness_ev 0.30473868657626085

PM7_Chemical_Potential_ev 0.9765

PM7_Electronigativity_ev -0.9765

PM7_Back_Donation_Energy_ev -0.820375

PM7_Electrophilicity_ev 0.14529213012341916

OPENEYE_Name 1-oxido-2,4-dihydropyridin-3-one

SMILES C1=CN(CC(=O)C1)[O-]

Canonical_SMILES ON1CC(=O)CC=C1

InChI 1/C5H6NO2/c7-5-2-1-3-6(8)4-5/h1,3H,2,4H2/q-1

InChI_3D 1S/C5H7NO2/c7-5-2-1-3-6(8)4-5/h1,3,8H,2,4H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8/CRV:8-1/rA:14cCCCCCNOO-HHHHHH/rB:s1;d1;s2;s4;s3s5;d4;s6;s1;s2;s2;s3;s5;s5;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI187907_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t1.sdf

Formula	C₅H₆NO₂
MW	112.11
InChIKey	DEGYEYOUWBJGDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	0.102
PSA	40.54
MR	31.3015
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.94872
PM7_Total_Energy_ev	-1470.60123
PM7_Electronic_Energy_ev	-5980.39161
PM7_Dipole_Debye	5.00592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.305
PM7_LUMO_Energy_ev	4.258
PM7_COSMO_Area_square_ang	139.8
PM7_COSMO_Volue_cubic_ang	131.04
PM7_Electron_Affinity_ev	-4.258
PM7_Ionization_Energy_ev	2.305
PM7_Energy_Gap_ev	6.563
PM7_Global_Hardness_ev	3.2815
PM7_Global_Softness_ev	0.30473868657626085
PM7_Chemical_Potential_ev	0.9765
PM7_Electronigativity_ev	-0.9765
PM7_Back_Donation_Energy_ev	-0.820375
PM7_Electrophilicity_ev	0.14529213012341916
OPENEYE_Name	1-oxido-2,4-dihydropyridin-3-one
SMILES	C1=CN(CC(=O)C1)[O-]
Canonical_SMILES	ON1CC(=O)CC=C1
InChI	1/C5H6NO2/c7-5-2-1-3-6(8)4-5/h1,3H,2,4H2/q-1
InChI_3D	1S/C5H7NO2/c7-5-2-1-3-6(8)4-5/h1,3,8H,2,4H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8/CRV:8-1/rA:14cCCCCCNOO-HHHHHH/rB:s1;d1;s2;s4;s3s5;d4;s6;s1;s2;s2;s3;s5;s5;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI187907_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t1.sdf