CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16513 (5694)

Formula C₃H₄O₅

MW 120.06

InChIKey ROBFUDYVXSDBQM-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -1.4835

PSA 94.83

MR 21.2404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.36256

PM7_Total_Energy_ev -1899.40074

PM7_Electronic_Energy_ev -7033.76163

PM7_Dipole_Debye 2.38796

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.352

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 133.22

PM7_COSMO_Volue_cubic_ang 123.05

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 11.352

PM7_Energy_Gap_ev 11.014

PM7_Global_Hardness_ev 5.507

PM7_Global_Softness_ev 0.18158707100054475

PM7_Chemical_Potential_ev -5.845

PM7_Electronigativity_ev 5.845

PM7_Back_Donation_Energy_ev -1.37675

PM7_Electrophilicity_ev 3.1018726166696933

OPENEYE_Name 2-hydroxypropanedioic acid

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)/f/h5,7H

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:3,1,2,8,6,4,7,5/E:(2,3)(5,7)(6,8)/rA:12nCCCOOOOOHHHH/rB:;s1s2;d1;d2;s1;s2;s3;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;.366,-1.366,0;-.933,-.616,0;-.25,1.299,0;-.75,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI16513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16513.sdf

Formula	C₃H₄O₅
MW	120.06
InChIKey	ROBFUDYVXSDBQM-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-1.4835
PSA	94.83
MR	21.2404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.36256
PM7_Total_Energy_ev	-1899.40074
PM7_Electronic_Energy_ev	-7033.76163
PM7_Dipole_Debye	2.38796
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.352
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	133.22
PM7_COSMO_Volue_cubic_ang	123.05
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	11.352
PM7_Energy_Gap_ev	11.014
PM7_Global_Hardness_ev	5.507
PM7_Global_Softness_ev	0.18158707100054475
PM7_Chemical_Potential_ev	-5.845
PM7_Electronigativity_ev	5.845
PM7_Back_Donation_Energy_ev	-1.37675
PM7_Electrophilicity_ev	3.1018726166696933
OPENEYE_Name	2-hydroxypropanedioic acid
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)/f/h5,7H
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:3,1,2,8,6,4,7,5/E:(2,3)(5,7)(6,8)/rA:12nCCCOOOOOHHHH/rB:;s1s2;d1;d2;s1;s2;s3;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;.366,-1.366,0;-.933,-.616,0;-.25,1.299,0;-.75,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI16513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16513.sdf