CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14750_t1 (4879)

Formula C₅H₈O₂

MW 100.12

InChIKey POILWHVDKZOXJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.7199

PM7_Total_Energy_ev -1313.07851

PM7_Electronic_Energy_ev -5197.59655

PM7_Dipole_Debye 3.54829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.998

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 141.8

PM7_COSMO_Volue_cubic_ang 129.73

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 9.998

PM7_Energy_Gap_ev 9.952

PM7_Global_Hardness_ev 4.976

PM7_Global_Softness_ev 0.20096463022508038

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.244

PM7_Electrophilicity_ev 2.5342126205787783

OPENEYE_Name (~{Z})-4-hydroxypent-3-en-2-one

SMILES C(=O)(C)C=C(C)O

Canonical_SMILES C/C(=C/C(=O)C)/O

InChI 1/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3

InChI_3D 1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3-

AuxInfo 1/0/N:4,3,5,2,1,7,6/rA:15nCCCCCOOHHHHHHHH/rB:;s1;s2;s1w2;d1;s2;s3;s3;s3;s4;s4;s4;s5;s7;/rC:;-1.5,.866,0;-.5,-.866,0;-2,1.7321,0;-.5,.866,0;1,0,0;-2,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.25,2.1651,0;-.25,1.299,0;-2.5,0,0;

Duplicates ChEBI14750_t1;ChEBI131370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t1.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	POILWHVDKZOXJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.7199
PM7_Total_Energy_ev	-1313.07851
PM7_Electronic_Energy_ev	-5197.59655
PM7_Dipole_Debye	3.54829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.998
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	141.8
PM7_COSMO_Volue_cubic_ang	129.73
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	9.998
PM7_Energy_Gap_ev	9.952
PM7_Global_Hardness_ev	4.976
PM7_Global_Softness_ev	0.20096463022508038
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.244
PM7_Electrophilicity_ev	2.5342126205787783
OPENEYE_Name	(~{Z})-4-hydroxypent-3-en-2-one
SMILES	C(=O)(C)C=C(C)O
Canonical_SMILES	C/C(=C/C(=O)C)/O
InChI	1/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3
InChI_3D	1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3-
AuxInfo	1/0/N:4,3,5,2,1,7,6/rA:15nCCCCCOOHHHHHHHH/rB:;s1;s2;s1w2;d1;s2;s3;s3;s3;s4;s4;s4;s5;s7;/rC:;-1.5,.866,0;-.5,-.866,0;-2,1.7321,0;-.5,.866,0;1,0,0;-2,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.25,2.1651,0;-.25,1.299,0;-2.5,0,0;
Duplicates	ChEBI14750_t1;ChEBI131370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t1.sdf