CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02951_t0 (3229)

Formula C₃H₄O₄

MW 104.06

InChIKey HHDDCCUIIUWNGJ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -1.3676

PSA 74.6

MR 19.6686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.62734

PM7_Total_Energy_ev -1603.02371

PM7_Electronic_Energy_ev -5510.36362

PM7_Dipole_Debye 2.15786

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.799

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 124.71

PM7_COSMO_Volue_cubic_ang 110.34

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 10.799

PM7_Energy_Gap_ev 9.551

PM7_Global_Hardness_ev 4.7755

PM7_Global_Softness_ev 0.20940215684221547

PM7_Chemical_Potential_ev -6.0235

PM7_Electronigativity_ev 6.0235

PM7_Back_Donation_Energy_ev -1.193875

PM7_Electrophilicity_ev 3.798822348445189

OPENEYE_Name 3-hydroxy-2-oxo-propanoic acid

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

Canonical_SMILES OCC(=O)C(=O)O

InChI 1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/f/h6H

InChI_3D 1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

AuxInfo 1/1/N:3,1,2,7,4,5,6/E:(6,7)/F:3,1,2,7,4,6,5/rA:11nCCCOOOOHHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-1.5,1.7321,0;

Duplicates DB02951_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t0.sdf

Formula	C₃H₄O₄
MW	104.06
InChIKey	HHDDCCUIIUWNGJ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-1.3676
PSA	74.6
MR	19.6686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.62734
PM7_Total_Energy_ev	-1603.02371
PM7_Electronic_Energy_ev	-5510.36362
PM7_Dipole_Debye	2.15786
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.799
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	124.71
PM7_COSMO_Volue_cubic_ang	110.34
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	10.799
PM7_Energy_Gap_ev	9.551
PM7_Global_Hardness_ev	4.7755
PM7_Global_Softness_ev	0.20940215684221547
PM7_Chemical_Potential_ev	-6.0235
PM7_Electronigativity_ev	6.0235
PM7_Back_Donation_Energy_ev	-1.193875
PM7_Electrophilicity_ev	3.798822348445189
OPENEYE_Name	3-hydroxy-2-oxo-propanoic acid
SMILES	C(=O)(C(=O)O)CO
Canonical_SMILES	OCC(=O)C(=O)O
InChI	1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/f/h6H
InChI_3D	1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
AuxInfo	1/1/N:3,1,2,7,4,5,6/E:(6,7)/F:3,1,2,7,4,6,5/rA:11nCCCOOOOHHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-1.5,1.7321,0;
Duplicates	DB02951_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t0.sdf