CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13280_m1_t0 (11015)

Formula C₄H₅O₃

MW 101.08

InChIKey WDJHALXBUFZDSR-GICYPQMRNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.0501

PSA 54.37

MR 23.3138

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.61364

PM7_Total_Energy_ev -1447.09265

PM7_Electronic_Energy_ev -5186.13429

PM7_Dipole_Debye 5.33838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.865

PM7_LUMO_Energy_ev 4.491

PM7_COSMO_Area_square_ang 128.85

PM7_COSMO_Volue_cubic_ang 119.24

PM7_Electron_Affinity_ev -4.491

PM7_Ionization_Energy_ev 4.865

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -0.187

PM7_Electronigativity_ev 0.187

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 0.003737601539119282

OPENEYE_Name 3-oxobutanoate

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)/p-1/fC4H5O3/q-1

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

AuxInfo 1/1/N:3,4,1,2,6,5,7/E:(6,7)/F:m/E:m/rA:12nCCCCO-OOHHHHH/rB:;s1;s1s2;s2;d1;d2;s3;s3;s3;s4;s4;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;

Duplicates DB13280_m1_t0;DB13280_m2_t0;DB13280_m3_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13280_m1_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13280_m1_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13280_m1_t0.sdf

Formula	C₄H₅O₃
MW	101.08
InChIKey	WDJHALXBUFZDSR-GICYPQMRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.0501
PSA	54.37
MR	23.3138
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.61364
PM7_Total_Energy_ev	-1447.09265
PM7_Electronic_Energy_ev	-5186.13429
PM7_Dipole_Debye	5.33838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.865
PM7_LUMO_Energy_ev	4.491
PM7_COSMO_Area_square_ang	128.85
PM7_COSMO_Volue_cubic_ang	119.24
PM7_Electron_Affinity_ev	-4.491
PM7_Ionization_Energy_ev	4.865
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-0.187
PM7_Electronigativity_ev	0.187
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	0.003737601539119282
OPENEYE_Name	3-oxobutanoate
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)/p-1/fC4H5O3/q-1
InChI_3D	1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
AuxInfo	1/1/N:3,4,1,2,6,5,7/E:(6,7)/F:m/E:m/rA:12nCCCCO-OOHHHHH/rB:;s1;s1s2;s2;d1;d2;s3;s3;s3;s4;s4;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;
Duplicates	DB13280_m1_t0;DB13280_m2_t0;DB13280_m3_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13280_m1_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13280_m1_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13280_m1_t0.sdf