CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16943_t0 (6019)

Formula C₄H₆O₅

MW 134.09

InChIKey SCSGVVIUUUPOOJ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -2.0067

PSA 94.83

MR 25.6374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.83404

PM7_Total_Energy_ev -2048.79683

PM7_Electronic_Energy_ev -8317.05504

PM7_Dipole_Debye 2.27062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.84

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 150.26

PM7_COSMO_Volue_cubic_ang 143.3

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 10.84

PM7_Energy_Gap_ev 10.18

PM7_Global_Hardness_ev 5.09

PM7_Global_Softness_ev 0.19646365422396855

PM7_Chemical_Potential_ev -5.75

PM7_Electronigativity_ev 5.75

PM7_Back_Donation_Energy_ev -1.2725

PM7_Electrophilicity_ev 3.2477897838899805

OPENEYE_Name (2~{R})-2,4-dihydroxy-3-oxo-butanoic acid

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

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

InChI 1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/f/h8H

InChI_3D 1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1

AuxInfo 1/1/N:3,1,4,2,8,5,9,6,7/E:(8,9)/F:3,1,4,2,8,5,9,7,6/rA:15cCCCCOOOOOHHHHHH/rB:;s1;s1s2;d1;d2;s2;s3;s4;s3;s3;s4;s7;s8;s9;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,1.7321,0;-.5,2.5981,0;-1,-1.7321,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.75,3.0311,0;-.75,-2.1651,0;.799,1.116,0;

Duplicates ChEBI16943_t0;ChEBI137502_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t0.sdf

Formula	C₄H₆O₅
MW	134.09
InChIKey	SCSGVVIUUUPOOJ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-2.0067
PSA	94.83
MR	25.6374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.83404
PM7_Total_Energy_ev	-2048.79683
PM7_Electronic_Energy_ev	-8317.05504
PM7_Dipole_Debye	2.27062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.84
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	150.26
PM7_COSMO_Volue_cubic_ang	143.3
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	10.84
PM7_Energy_Gap_ev	10.18
PM7_Global_Hardness_ev	5.09
PM7_Global_Softness_ev	0.19646365422396855
PM7_Chemical_Potential_ev	-5.75
PM7_Electronigativity_ev	5.75
PM7_Back_Donation_Energy_ev	-1.2725
PM7_Electrophilicity_ev	3.2477897838899805
OPENEYE_Name	(2~{R})-2,4-dihydroxy-3-oxo-butanoic acid
SMILES	C(=O)(CO)C(C(=O)O)O
Canonical_SMILES	OCC(=O)[C@H](C(=O)O)O
InChI	1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/f/h8H
InChI_3D	1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1
AuxInfo	1/1/N:3,1,4,2,8,5,9,6,7/E:(8,9)/F:3,1,4,2,8,5,9,7,6/rA:15cCCCCOOOOOHHHHHH/rB:;s1;s1s2;d1;d2;s2;s3;s4;s3;s3;s4;s7;s8;s9;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,1.7321,0;-.5,2.5981,0;-1,-1.7321,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.75,3.0311,0;-.75,-2.1651,0;.799,1.116,0;
Duplicates	ChEBI16943_t0;ChEBI137502_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t0.sdf