CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15587 (4993)

Formula C₆H₁₀O₅

MW 162.14

InChIKey KSAIICDEQGEQBK-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 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 -0.85

logP -0.4573

PSA 94.83

MR 35.4014

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.58329

PM7_Total_Energy_ev -2349.55023

PM7_Electronic_Energy_ev -11604.05102

PM7_Dipole_Debye 3.18127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.034

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 176

PM7_COSMO_Volue_cubic_ang 186.89

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 11.034

PM7_Energy_Gap_ev 11.071

PM7_Global_Hardness_ev 5.5355

PM7_Global_Softness_ev 0.18065215427693976

PM7_Chemical_Potential_ev -5.4985

PM7_Electronigativity_ev 5.4985

PM7_Back_Donation_Energy_ev -1.383875

PM7_Electrophilicity_ev 2.7308736563996026

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

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

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

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

InChI_3D 1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,11,7,9,8,10/E:(1,2)(8,9)(10,11)/F:3,4,5,1,2,6,11,9,7,10,8/E:(1,2)/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;d2;s1;s2;s5;s3;s3;s3;s4;s4;s4;s5;s9;s10;s11;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-.5,.866,0;-2.5,-2.5981,0;-1.366,-.366,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.067,-1.116,0;-.25,1.299,0;-2.75,-3.0311,0;-1.366,.134,0;

Duplicates ChEBI15587

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15587.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	KSAIICDEQGEQBK-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	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	-0.85
logP	-0.4573
PSA	94.83
MR	35.4014
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.58329
PM7_Total_Energy_ev	-2349.55023
PM7_Electronic_Energy_ev	-11604.05102
PM7_Dipole_Debye	3.18127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.034
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	176
PM7_COSMO_Volue_cubic_ang	186.89
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	11.034
PM7_Energy_Gap_ev	11.071
PM7_Global_Hardness_ev	5.5355
PM7_Global_Softness_ev	0.18065215427693976
PM7_Chemical_Potential_ev	-5.4985
PM7_Electronigativity_ev	5.4985
PM7_Back_Donation_Energy_ev	-1.383875
PM7_Electrophilicity_ev	2.7308736563996026
OPENEYE_Name	(3~{R})-3-hydroxy-2,2-dimethyl-butanedioic acid
SMILES	C(=O)(C(C(C(=O)O)(C)C)O)O
Canonical_SMILES	OC(=O)[C@@H](C(C(=O)O)(C)C)O
InChI	1/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,11,7,9,8,10/E:(1,2)(8,9)(10,11)/F:3,4,5,1,2,6,11,9,7,10,8/E:(1,2)/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;d2;s1;s2;s5;s3;s3;s3;s4;s4;s4;s5;s9;s10;s11;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-.5,.866,0;-2.5,-2.5981,0;-1.366,-.366,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.067,-1.116,0;-.25,1.299,0;-2.75,-3.0311,0;-1.366,.134,0;
Duplicates	ChEBI15587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15587.sdf