CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16992_s0_t0 (6058)

Formula C₃H₄O₄

MW 104.06

InChIKey QWBAFPFNGRFSFB-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 -1.53

logP -1.3692

PSA 74.6

MR 19.6686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.0915

PM7_Total_Energy_ev -1603.41552

PM7_Electronic_Energy_ev -5560.78401

PM7_Dipole_Debye 3.04849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.736

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 124.22

PM7_COSMO_Volue_cubic_ang 112.06

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 10.736

PM7_Energy_Gap_ev 10.307

PM7_Global_Hardness_ev 5.1535

PM7_Global_Softness_ev 0.19404288347724846

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -1.288375

PM7_Electrophilicity_ev 3.023605923159018

OPENEYE_Name (2~{S})-2-hydroxy-3-oxo-propanoic acid

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

Canonical_SMILES O=C[C@@H](C(=O)O)O

InChI 1/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/f/h6H

InChI_3D 1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/t2-/m0/s1

AuxInfo 1/1/N:1,3,2,4,7,5,6/E:(6,7)/F:1,3,2,4,7,6,5/rA:11cCCCOOOOHHHH/rB:;s1s2;d1;d2;s2;s3;s1;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;.366,-1.366,0;-.25,.433,0;-.933,-.616,0;-.75,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI16992_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t0.sdf

Formula	C₃H₄O₄
MW	104.06
InChIKey	QWBAFPFNGRFSFB-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	-1.53
logP	-1.3692
PSA	74.6
MR	19.6686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.0915
PM7_Total_Energy_ev	-1603.41552
PM7_Electronic_Energy_ev	-5560.78401
PM7_Dipole_Debye	3.04849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.736
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	124.22
PM7_COSMO_Volue_cubic_ang	112.06
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	10.736
PM7_Energy_Gap_ev	10.307
PM7_Global_Hardness_ev	5.1535
PM7_Global_Softness_ev	0.19404288347724846
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-1.288375
PM7_Electrophilicity_ev	3.023605923159018
OPENEYE_Name	(2~{S})-2-hydroxy-3-oxo-propanoic acid
SMILES	C(=O)C(C(=O)O)O
Canonical_SMILES	O=C[C@@H](C(=O)O)O
InChI	1/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/f/h6H
InChI_3D	1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/t2-/m0/s1
AuxInfo	1/1/N:1,3,2,4,7,5,6/E:(6,7)/F:1,3,2,4,7,6,5/rA:11cCCCOOOOHHHH/rB:;s1s2;d1;d2;s2;s3;s1;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;.366,-1.366,0;-.25,.433,0;-.933,-.616,0;-.75,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI16992_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t0.sdf