CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17778_s0_t0 (6625)

Formula C₄H₄O₆

MW 148.07

InChIKey RMHHUKGVZFVHED-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -1.9144

PSA 111.9

MR 26.2474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.12795

PM7_Total_Energy_ev -2316.55456

PM7_Electronic_Energy_ev -9456.43691

PM7_Dipole_Debye 2.06202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.012

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 154.58

PM7_COSMO_Volue_cubic_ang 147.37

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 11.012

PM7_Energy_Gap_ev 9.245

PM7_Global_Hardness_ev 4.6225

PM7_Global_Softness_ev 0.21633315305570577

PM7_Chemical_Potential_ev -6.3895

PM7_Electronigativity_ev 6.3895

PM7_Back_Donation_Energy_ev -1.155625

PM7_Electrophilicity_ev 4.415977312060574

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

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

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

InChI 1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1

AuxInfo 1/1/N:4,1,3,2,10,5,7,9,6,8/E:(7,8)(9,10)/F:4,1,3,2,10,5,9,7,8,6/rA:14cCCCCOOOOOOHHHH/rB:s1;;s1s3;d1;d2;d3;s2;s3;s4;s4;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.5,2.5981,0;.366,1.366,0;-.933,.616,0;-.25,-2.1651,0;-.75,3.0311,0;.799,1.116,0;

Duplicates ChEBI17778_s0_t0;ChEBI49012_t0;ChEBI49013_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t0.sdf

Formula	C₄H₄O₆
MW	148.07
InChIKey	RMHHUKGVZFVHED-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-1.9144
PSA	111.9
MR	26.2474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.12795
PM7_Total_Energy_ev	-2316.55456
PM7_Electronic_Energy_ev	-9456.43691
PM7_Dipole_Debye	2.06202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.012
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	154.58
PM7_COSMO_Volue_cubic_ang	147.37
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	11.012
PM7_Energy_Gap_ev	9.245
PM7_Global_Hardness_ev	4.6225
PM7_Global_Softness_ev	0.21633315305570577
PM7_Chemical_Potential_ev	-6.3895
PM7_Electronigativity_ev	6.3895
PM7_Back_Donation_Energy_ev	-1.155625
PM7_Electrophilicity_ev	4.415977312060574
OPENEYE_Name	(2~{S})-2-hydroxy-3-oxo-butanedioic acid
SMILES	C(=O)(C(=O)O)C(C(=O)O)O
Canonical_SMILES	OC(=O)C(=O)[C@@H](C(=O)O)O
InChI	1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1
AuxInfo	1/1/N:4,1,3,2,10,5,7,9,6,8/E:(7,8)(9,10)/F:4,1,3,2,10,5,9,7,8,6/rA:14cCCCCOOOOOOHHHH/rB:s1;;s1s3;d1;d2;d3;s2;s3;s4;s4;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.5,2.5981,0;.366,1.366,0;-.933,.616,0;-.25,-2.1651,0;-.75,3.0311,0;.799,1.116,0;
Duplicates	ChEBI17778_s0_t0;ChEBI49012_t0;ChEBI49013_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t0.sdf