CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03680 (3968)

Formula C₃H₂O₅

MW 118.05

InChIKey ROBFUDYVXSDBQM-NSWWDSIZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -1.4835

PSA 94.83

MR 21.2404

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.0079

PM7_Total_Energy_ev -1872.45599

PM7_Electronic_Energy_ev -6566.24504

PM7_Dipole_Debye 3.68426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.56

PM7_LUMO_Energy_ev 10.378

PM7_COSMO_Area_square_ang 128.52

PM7_COSMO_Volue_cubic_ang 118.53

PM7_Electron_Affinity_ev -10.378

PM7_Ionization_Energy_ev 0.56

PM7_Energy_Gap_ev 10.938

PM7_Global_Hardness_ev 5.469

PM7_Global_Softness_ev 0.18284878405558602

PM7_Chemical_Potential_ev 4.909

PM7_Electronigativity_ev -4.909

PM7_Back_Donation_Energy_ev -1.36725

PM7_Electrophilicity_ev 2.203170689339916

OPENEYE_Name 2-hydroxypropanedioate

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

Canonical_SMILES OC(C(=O)O)C(=O)O

InChI 1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2/fC3H2O5/q-2

InChI_3D 1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,1,2,8,4,6,5,7/E:(2,3)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:10nCCCO-O-OOOHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;.366,-1.366,0;-.933,-.616,0;.799,-1.116,0;

Duplicates DB03680

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03680.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03680.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03680.sdf

Formula	C₃H₂O₅
MW	118.05
InChIKey	ROBFUDYVXSDBQM-NSWWDSIZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-1.4835
PSA	94.83
MR	21.2404
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.0079
PM7_Total_Energy_ev	-1872.45599
PM7_Electronic_Energy_ev	-6566.24504
PM7_Dipole_Debye	3.68426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.56
PM7_LUMO_Energy_ev	10.378
PM7_COSMO_Area_square_ang	128.52
PM7_COSMO_Volue_cubic_ang	118.53
PM7_Electron_Affinity_ev	-10.378
PM7_Ionization_Energy_ev	0.56
PM7_Energy_Gap_ev	10.938
PM7_Global_Hardness_ev	5.469
PM7_Global_Softness_ev	0.18284878405558602
PM7_Chemical_Potential_ev	4.909
PM7_Electronigativity_ev	-4.909
PM7_Back_Donation_Energy_ev	-1.36725
PM7_Electrophilicity_ev	2.203170689339916
OPENEYE_Name	2-hydroxypropanedioate
SMILES	C(=O)(C(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(C(=O)O)C(=O)O
InChI	1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2/fC3H2O5/q-2
InChI_3D	1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,1,2,8,4,6,5,7/E:(2,3)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:10nCCCO-O-OOOHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;.366,-1.366,0;-.933,-.616,0;.799,-1.116,0;
Duplicates	DB03680
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03680.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03680.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03680.sdf