CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15591_s0 (4995)

Formula C₆H₁₀O₅

MW 162.14

InChIKey JUCRENBZZQKFGK-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 -0.84

logP -0.4573

PSA 94.83

MR 35.6614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.61753

PM7_Total_Energy_ev -2349.38256

PM7_Electronic_Energy_ev -11502.21498

PM7_Dipole_Debye 3.3434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.034

PM7_LUMO_Energy_ev 0.195

PM7_COSMO_Area_square_ang 180.56

PM7_COSMO_Volue_cubic_ang 186.32

PM7_Electron_Affinity_ev -0.195

PM7_Ionization_Energy_ev 11.034

PM7_Energy_Gap_ev 11.229

PM7_Global_Hardness_ev 5.6145

PM7_Global_Softness_ev 0.1781102502449016

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -1.403625

PM7_Electrophilicity_ev 2.615636321132781

OPENEYE_Name (2~{R},3~{S})-2-ethyl-3-hydroxy-butanedioic acid

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

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

InChI 1/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,11,7,9,8,10/E:(8,9)(10,11)/F:3,4,5,6,1,2,11,9,7,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s3;s1s4;s2s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;1.2321,-1.866,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.616,-.933,0;-.25,1.299,0;2.5311,-1.616,0;.116,-2.6651,0;

Duplicates ChEBI15591_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15591_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15591_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15591_s0.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	JUCRENBZZQKFGK-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	-0.84
logP	-0.4573
PSA	94.83
MR	35.6614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.61753
PM7_Total_Energy_ev	-2349.38256
PM7_Electronic_Energy_ev	-11502.21498
PM7_Dipole_Debye	3.3434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.034
PM7_LUMO_Energy_ev	0.195
PM7_COSMO_Area_square_ang	180.56
PM7_COSMO_Volue_cubic_ang	186.32
PM7_Electron_Affinity_ev	-0.195
PM7_Ionization_Energy_ev	11.034
PM7_Energy_Gap_ev	11.229
PM7_Global_Hardness_ev	5.6145
PM7_Global_Softness_ev	0.1781102502449016
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-1.403625
PM7_Electrophilicity_ev	2.615636321132781
OPENEYE_Name	(2~{R},3~{S})-2-ethyl-3-hydroxy-butanedioic acid
SMILES	C(=O)(C(CC)C(C(=O)O)O)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)O)O)C(=O)O
InChI	1/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,11,7,9,8,10/E:(8,9)(10,11)/F:3,4,5,6,1,2,11,9,7,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s3;s1s4;s2s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;1.2321,-1.866,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.616,-.933,0;-.25,1.299,0;2.5311,-1.616,0;.116,-2.6651,0;
Duplicates	ChEBI15591_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15591_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15591_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15591_s0.sdf