CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15584_s0 (4992)

Formula C₅H₈O₅

MW 148.12

InChIKey XFTRTWQBIOMVPK-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 -1.37

logP -0.7033

PSA 94.83

MR 30.8924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.55567

PM7_Total_Energy_ev -2199.66251

PM7_Electronic_Energy_ev -9884.04358

PM7_Dipole_Debye 3.80923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 163.71

PM7_COSMO_Volue_cubic_ang 163.63

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 11.278

PM7_Global_Hardness_ev 5.639

PM7_Global_Softness_ev 0.17733640716439084

PM7_Chemical_Potential_ev -5.454

PM7_Electronigativity_ev 5.454

PM7_Back_Donation_Energy_ev -1.40975

PM7_Electrophilicity_ev 2.6375346692676005

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

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

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

InChI 1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:3,4,1,2,5,8,6,9,7,10/rA:18cCCCCCOOOOOHHHHHHHH/rB:;;s1;s2s3s4;d1;d2;s1;s2;s5;s3;s3;s3;s4;s4;s8;s9;s10;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.134,-3.2321,0;-.5,.866,0;.7321,-1.7321,0;-1.866,-1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;1.1651,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI15584_s0;ChEBI15586;ChEBI29003

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15584_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15584_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15584_s0.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	XFTRTWQBIOMVPK-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	-1.37
logP	-0.7033
PSA	94.83
MR	30.8924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.55567
PM7_Total_Energy_ev	-2199.66251
PM7_Electronic_Energy_ev	-9884.04358
PM7_Dipole_Debye	3.80923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	163.71
PM7_COSMO_Volue_cubic_ang	163.63
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	11.278
PM7_Global_Hardness_ev	5.639
PM7_Global_Softness_ev	0.17733640716439084
PM7_Chemical_Potential_ev	-5.454
PM7_Electronigativity_ev	5.454
PM7_Back_Donation_Energy_ev	-1.40975
PM7_Electrophilicity_ev	2.6375346692676005
OPENEYE_Name	(2~{S})-2-hydroxy-2-methyl-butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(C)O)O
Canonical_SMILES	OC(=O)C[C@@](C(=O)O)(O)C
InChI	1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:3,4,1,2,5,8,6,9,7,10/rA:18cCCCCCOOOOOHHHHHHHH/rB:;;s1;s2s3s4;d1;d2;s1;s2;s5;s3;s3;s3;s4;s4;s8;s9;s10;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.134,-3.2321,0;-.5,.866,0;.7321,-1.7321,0;-1.866,-1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;1.1651,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI15584_s0;ChEBI15586;ChEBI29003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15584_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15584_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15584_s0.sdf