CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191383 (105207)

Formula C₆H₈O₄

MW 144.13

InChIKey GOHPTLYPQCTZSE-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 0

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 0.62

logP 0.5719

PSA 74.6

MR 34.2396

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.59835

PM7_Total_Energy_ev -2026.99865

PM7_Electronic_Energy_ev -9133.60521

PM7_Dipole_Debye 8.76642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.961

PM7_LUMO_Energy_ev 10.643

PM7_COSMO_Area_square_ang 167.35

PM7_COSMO_Volue_cubic_ang 173.32

PM7_Electron_Affinity_ev -10.643

PM7_Ionization_Energy_ev 0.961

PM7_Energy_Gap_ev 11.604

PM7_Global_Hardness_ev 5.802

PM7_Global_Softness_ev 0.1723543605653223

PM7_Chemical_Potential_ev 4.841

PM7_Electronigativity_ev -4.841

PM7_Back_Donation_Energy_ev -1.4505

PM7_Electrophilicity_ev 2.0195864357118234

OPENEYE_Name 2,2-dimethylbutanedioate

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

Canonical_SMILES OC(=O)CC(C(=O)O)(C)C

InChI 1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2

InChI_3D 1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:18nCCCCCCO-O-OOHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-2.5,-2.5981,0;1,0,0;-1,-3.4641,0;-.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;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI191383

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191383.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	GOHPTLYPQCTZSE-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	0
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	0.62
logP	0.5719
PSA	74.6
MR	34.2396
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.59835
PM7_Total_Energy_ev	-2026.99865
PM7_Electronic_Energy_ev	-9133.60521
PM7_Dipole_Debye	8.76642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.961
PM7_LUMO_Energy_ev	10.643
PM7_COSMO_Area_square_ang	167.35
PM7_COSMO_Volue_cubic_ang	173.32
PM7_Electron_Affinity_ev	-10.643
PM7_Ionization_Energy_ev	0.961
PM7_Energy_Gap_ev	11.604
PM7_Global_Hardness_ev	5.802
PM7_Global_Softness_ev	0.1723543605653223
PM7_Chemical_Potential_ev	4.841
PM7_Electronigativity_ev	-4.841
PM7_Back_Donation_Energy_ev	-1.4505
PM7_Electrophilicity_ev	2.0195864357118234
OPENEYE_Name	2,2-dimethylbutanedioate
SMILES	C(=O)(CC(C(=O)[O-])(C)C)[O-]
Canonical_SMILES	OC(=O)CC(C(=O)O)(C)C
InChI	1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2
InChI_3D	1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:18nCCCCCCO-O-OOHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-2.5,-2.5981,0;1,0,0;-1,-3.4641,0;-.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;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI191383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191383.sdf