CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191220 (105062)

Formula C₅H₆O₄

MW 130.1

InChIKey WXUAQHNMJWJLTG-AYZRJYATNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 0.13

logP 0.1818

PSA 74.6

MR 29.6926

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.28254

PM7_Total_Energy_ev -1877.60185

PM7_Electronic_Energy_ev -7547.46853

PM7_Dipole_Debye 2.75826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.055

PM7_LUMO_Energy_ev 10.455

PM7_COSMO_Area_square_ang 155.15

PM7_COSMO_Volue_cubic_ang 151.02

PM7_Electron_Affinity_ev -10.455

PM7_Ionization_Energy_ev 1.055

PM7_Energy_Gap_ev 11.51

PM7_Global_Hardness_ev 5.755

PM7_Global_Softness_ev 0.1737619461337967

PM7_Chemical_Potential_ev 4.7

PM7_Electronigativity_ev -4.7

PM7_Back_Donation_Energy_ev -1.43875

PM7_Electrophilicity_ev 1.9192006950477845

OPENEYE_Name (2~{S})-2-methylbutanedioate

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

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

InChI 1/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2/fC5H6O4/q-2

InChI_3D 1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:15cCCCCCO-O-OOHHHHHH/rB:;;s1;s2s3s4;s1;s2;d1;d2;s3;s3;s3;s4;s4;s5;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;

Duplicates ChEBI191220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191220.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	WXUAQHNMJWJLTG-AYZRJYATNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	0.13
logP	0.1818
PSA	74.6
MR	29.6926
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.28254
PM7_Total_Energy_ev	-1877.60185
PM7_Electronic_Energy_ev	-7547.46853
PM7_Dipole_Debye	2.75826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.055
PM7_LUMO_Energy_ev	10.455
PM7_COSMO_Area_square_ang	155.15
PM7_COSMO_Volue_cubic_ang	151.02
PM7_Electron_Affinity_ev	-10.455
PM7_Ionization_Energy_ev	1.055
PM7_Energy_Gap_ev	11.51
PM7_Global_Hardness_ev	5.755
PM7_Global_Softness_ev	0.1737619461337967
PM7_Chemical_Potential_ev	4.7
PM7_Electronigativity_ev	-4.7
PM7_Back_Donation_Energy_ev	-1.43875
PM7_Electrophilicity_ev	1.9192006950477845
OPENEYE_Name	(2~{S})-2-methylbutanedioate
SMILES	C(=O)(CC(C(=O)[O-])C)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)C
InChI	1/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2/fC5H6O4/q-2
InChI_3D	1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:15cCCCCCO-O-OOHHHHHH/rB:;;s1;s2s3s4;s1;s2;d1;d2;s3;s3;s3;s4;s4;s5;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;
Duplicates	ChEBI191220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191220.sdf