CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191384_s0 (105208)

Formula C₆H₈O₄

MW 144.13

InChIKey KLZYRCVPDWTZLH-SLEORNBONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.4278

PSA 74.6

MR 34.4996

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.97238

PM7_Total_Energy_ev -2027.44832

PM7_Electronic_Energy_ev -9103.64646

PM7_Dipole_Debye 2.87698

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.03

PM7_LUMO_Energy_ev 10.41

PM7_COSMO_Area_square_ang 166.81

PM7_COSMO_Volue_cubic_ang 171.43

PM7_Electron_Affinity_ev -10.41

PM7_Ionization_Energy_ev 1.03

PM7_Energy_Gap_ev 11.44

PM7_Global_Hardness_ev 5.72

PM7_Global_Softness_ev 0.17482517482517482

PM7_Chemical_Potential_ev 4.69

PM7_Electronigativity_ev -4.69

PM7_Back_Donation_Energy_ev -1.43

PM7_Electrophilicity_ev 1.922736013986014

OPENEYE_Name (2~{R},3~{R})-2,3-dimethylbutanedioate

SMILES C(=O)(C(C)C(C(=O)[O-])C)[O-]

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

InChI 1/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2

InChI_3D 1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:18cCCCCCCO-O-OOHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;-1.866,-1.2321,0;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;-1.366,-2.0981,0;1,0,0;-2.866,-1.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;

Duplicates ChEBI191384_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191384_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191384_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191384_s0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	KLZYRCVPDWTZLH-SLEORNBONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.4278
PSA	74.6
MR	34.4996
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.97238
PM7_Total_Energy_ev	-2027.44832
PM7_Electronic_Energy_ev	-9103.64646
PM7_Dipole_Debye	2.87698
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.03
PM7_LUMO_Energy_ev	10.41
PM7_COSMO_Area_square_ang	166.81
PM7_COSMO_Volue_cubic_ang	171.43
PM7_Electron_Affinity_ev	-10.41
PM7_Ionization_Energy_ev	1.03
PM7_Energy_Gap_ev	11.44
PM7_Global_Hardness_ev	5.72
PM7_Global_Softness_ev	0.17482517482517482
PM7_Chemical_Potential_ev	4.69
PM7_Electronigativity_ev	-4.69
PM7_Back_Donation_Energy_ev	-1.43
PM7_Electrophilicity_ev	1.922736013986014
OPENEYE_Name	(2~{R},3~{R})-2,3-dimethylbutanedioate
SMILES	C(=O)(C(C)C(C(=O)[O-])C)[O-]
Canonical_SMILES	C[C@H]([C@H](C(=O)O)C)C(=O)O
InChI	1/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2
InChI_3D	1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:18cCCCCCCO-O-OOHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;-1.866,-1.2321,0;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;-1.366,-2.0981,0;1,0,0;-2.866,-1.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;
Duplicates	ChEBI191384_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191384_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191384_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191384_s0.sdf