CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02951_t1 (3230)

Formula C₃H₃O₄

MW 103.05

InChIKey XHDBNNIXWWTOFN-PDDLOIBVNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.0284

PSA 77.76

MR 20.9764

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.02138

PM7_Total_Energy_ev -1591.24587

PM7_Electronic_Energy_ev -5269.75917

PM7_Dipole_Debye 8.30119

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.924

PM7_LUMO_Energy_ev 4.964

PM7_COSMO_Area_square_ang 123.25

PM7_COSMO_Volue_cubic_ang 108.83

PM7_Electron_Affinity_ev -4.964

PM7_Ionization_Energy_ev 4.924

PM7_Energy_Gap_ev 9.888

PM7_Global_Hardness_ev 4.944

PM7_Global_Softness_ev 0.2022653721682848

PM7_Chemical_Potential_ev 0.02

PM7_Electronigativity_ev -0.02

PM7_Back_Donation_Energy_ev -1.236

PM7_Electrophilicity_ev 0.00004045307443365695

OPENEYE_Name (~{Z})-2,3-dihydroxyprop-2-enoate

SMILES C(=CO)(C(=O)[O-])O

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

InChI 1/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/p-1/fC3H3O4/q-1

InChI_3D 1S/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/b2-1-

AuxInfo 1/1/N:3,1,2,7,4,5,6/E:(6,7)/F:m/E:m/rA:10nCCCOOO-OHHH/rB:s1;w1;s1;d2;s2;s3;s3;s4;s7;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;1.5,.866,0;1.25,-.433,0;-.25,1.299,0;2,.866,0;

Duplicates DB02951_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t1.sdf

Formula	C₃H₃O₄
MW	103.05
InChIKey	XHDBNNIXWWTOFN-PDDLOIBVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.0284
PSA	77.76
MR	20.9764
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.02138
PM7_Total_Energy_ev	-1591.24587
PM7_Electronic_Energy_ev	-5269.75917
PM7_Dipole_Debye	8.30119
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.924
PM7_LUMO_Energy_ev	4.964
PM7_COSMO_Area_square_ang	123.25
PM7_COSMO_Volue_cubic_ang	108.83
PM7_Electron_Affinity_ev	-4.964
PM7_Ionization_Energy_ev	4.924
PM7_Energy_Gap_ev	9.888
PM7_Global_Hardness_ev	4.944
PM7_Global_Softness_ev	0.2022653721682848
PM7_Chemical_Potential_ev	0.02
PM7_Electronigativity_ev	-0.02
PM7_Back_Donation_Energy_ev	-1.236
PM7_Electrophilicity_ev	0.00004045307443365695
OPENEYE_Name	(~{Z})-2,3-dihydroxyprop-2-enoate
SMILES	C(=CO)(C(=O)[O-])O
Canonical_SMILES	O/C=C(/C(=O)O)O
InChI	1/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/p-1/fC3H3O4/q-1
InChI_3D	1S/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/b2-1-
AuxInfo	1/1/N:3,1,2,7,4,5,6/E:(6,7)/F:m/E:m/rA:10nCCCOOO-OHHH/rB:s1;w1;s1;d2;s2;s3;s3;s4;s7;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;1.5,.866,0;1.25,-.433,0;-.25,1.299,0;2,.866,0;
Duplicates	DB02951_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02951_t1.sdf