CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25312_s0 (7488)

Formula C₅H₈O₅

MW 148.12

InChIKey NPYQJIHHTGFBLN-AUDIXQRPNA-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 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 -1.34

logP -0.8474

PSA 94.83

MR 30.8544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.30694

PM7_Total_Energy_ev -2199.46445

PM7_Electronic_Energy_ev -9832.80079

PM7_Dipole_Debye 2.82846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.115

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 165.04

PM7_COSMO_Volue_cubic_ang 165.22

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 11.115

PM7_Energy_Gap_ev 11.149

PM7_Global_Hardness_ev 5.5745

PM7_Global_Softness_ev 0.17938828594492778

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -1.393625

PM7_Electrophilicity_ev 2.7533536864292762

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

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

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

InChI 1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:3,4,5,1,2,10,8,6,9,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;;s1s3;s2s4;d1;d2;s1;s2;s5;s3;s3;s3;s4;s5;s8;s9;s10;/rC:;1.2321,-1.866,0;-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;-1.116,.067,0;-1.799,-.116,0;-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 ChEBI25312_s0;ChEBI27394;ChEBI27736;ChEBI28456;ChEBI50787

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25312_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25312_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25312_s0.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	NPYQJIHHTGFBLN-AUDIXQRPNA-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	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	-1.34
logP	-0.8474
PSA	94.83
MR	30.8544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.30694
PM7_Total_Energy_ev	-2199.46445
PM7_Electronic_Energy_ev	-9832.80079
PM7_Dipole_Debye	2.82846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.115
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	165.04
PM7_COSMO_Volue_cubic_ang	165.22
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	11.115
PM7_Energy_Gap_ev	11.149
PM7_Global_Hardness_ev	5.5745
PM7_Global_Softness_ev	0.17938828594492778
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-1.393625
PM7_Electrophilicity_ev	2.7533536864292762
OPENEYE_Name	(2~{S},3~{S})-2-hydroxy-3-methyl-butanedioic acid
SMILES	C(=O)(C(C)C(C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)C)O
InChI	1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:3,4,5,1,2,10,8,6,9,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;;s1s3;s2s4;d1;d2;s1;s2;s5;s3;s3;s3;s4;s5;s8;s9;s10;/rC:;1.2321,-1.866,0;-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;-1.116,.067,0;-1.799,-.116,0;-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	ChEBI25312_s0;ChEBI27394;ChEBI27736;ChEBI28456;ChEBI50787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25312_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25312_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25312_s0.sdf