CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01762_t0 (1996)

Formula C₄H₆O₃

MW 102.09

InChIKey WDJHALXBUFZDSR-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 0.0501

PSA 54.37

MR 23.3138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.02721

PM7_Total_Energy_ev -1458.82918

PM7_Electronic_Energy_ev -5362.20484

PM7_Dipole_Debye 3.11332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.639

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 132.87

PM7_COSMO_Volue_cubic_ang 121.79

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 10.639

PM7_Energy_Gap_ev 10.876

PM7_Global_Hardness_ev 5.438

PM7_Global_Softness_ev 0.18389113644722324

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.3595

PM7_Electrophilicity_ev 2.487164490621552

OPENEYE_Name 3-oxobutanoic acid

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

Canonical_SMILES CC(=O)CC(=O)O

InChI 1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

AuxInfo 1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:3,4,1,2,5,7,6/rA:13nCCCCOOOHHHHHH/rB:;s1;s1s2;d1;d2;s2;s3;s3;s3;s4;s4;s7;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.25,2.1651,0;

Duplicates DB01762_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t0.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	WDJHALXBUFZDSR-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	0.0501
PSA	54.37
MR	23.3138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.02721
PM7_Total_Energy_ev	-1458.82918
PM7_Electronic_Energy_ev	-5362.20484
PM7_Dipole_Debye	3.11332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.639
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	132.87
PM7_COSMO_Volue_cubic_ang	121.79
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	10.639
PM7_Energy_Gap_ev	10.876
PM7_Global_Hardness_ev	5.438
PM7_Global_Softness_ev	0.18389113644722324
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.3595
PM7_Electrophilicity_ev	2.487164490621552
OPENEYE_Name	3-oxobutanoic acid
SMILES	C(=O)(C)CC(=O)O
Canonical_SMILES	CC(=O)CC(=O)O
InChI	1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
AuxInfo	1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:3,4,1,2,5,7,6/rA:13nCCCCOOOHHHHHH/rB:;s1;s1s2;d1;d2;s2;s3;s3;s3;s4;s4;s7;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.25,2.1651,0;
Duplicates	DB01762_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t0.sdf