CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195335_s0 (108460)

Formula C₆H₈O₄

MW 144.13

InChIKey RVHOBHMAPRVOLO-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 6

Unbranched_Chain 2

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 0.62

logP 0.5719

PSA 74.6

MR 34.4996

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.45233

PM7_Total_Energy_ev -2027.55872

PM7_Electronic_Energy_ev -8957.7495

PM7_Dipole_Debye 5.89728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.058

PM7_LUMO_Energy_ev 10.395

PM7_COSMO_Area_square_ang 171.61

PM7_COSMO_Volue_cubic_ang 172.7

PM7_Electron_Affinity_ev -10.395

PM7_Ionization_Energy_ev 1.058

PM7_Energy_Gap_ev 11.453

PM7_Global_Hardness_ev 5.7265

PM7_Global_Softness_ev 0.17462673535318257

PM7_Chemical_Potential_ev 4.6685

PM7_Electronigativity_ev -4.6685

PM7_Back_Donation_Energy_ev -1.431625

PM7_Electrophilicity_ev 1.9029854404959399

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

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

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

InChI 1/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2

InChI_3D 1S/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCCO-O-OOHHHHHHHH/rB:;;s1;s3;s2s4s5;s1;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;

Duplicates ChEBI195335_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195335_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195335_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195335_s0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	RVHOBHMAPRVOLO-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	6
Unbranched_Chain	2
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	0.62
logP	0.5719
PSA	74.6
MR	34.4996
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.45233
PM7_Total_Energy_ev	-2027.55872
PM7_Electronic_Energy_ev	-8957.7495
PM7_Dipole_Debye	5.89728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.058
PM7_LUMO_Energy_ev	10.395
PM7_COSMO_Area_square_ang	171.61
PM7_COSMO_Volue_cubic_ang	172.7
PM7_Electron_Affinity_ev	-10.395
PM7_Ionization_Energy_ev	1.058
PM7_Energy_Gap_ev	11.453
PM7_Global_Hardness_ev	5.7265
PM7_Global_Softness_ev	0.17462673535318257
PM7_Chemical_Potential_ev	4.6685
PM7_Electronigativity_ev	-4.6685
PM7_Back_Donation_Energy_ev	-1.431625
PM7_Electrophilicity_ev	1.9029854404959399
OPENEYE_Name	(2~{S})-2-ethylbutanedioate
SMILES	C(=O)(CC(C(=O)[O-])CC)[O-]
Canonical_SMILES	CC[C@H](C(=O)O)CC(=O)O
InChI	1/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2
InChI_3D	1S/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCCO-O-OOHHHHHHHH/rB:;;s1;s3;s2s4s5;s1;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;
Duplicates	ChEBI195335_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195335_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195335_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195335_s0.sdf