CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1139_t1 (273)

Formula C₈H₉O₄

MW 169.16

InChIKey FHUGXDYUJCFESN-SFGTZLJINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 0.43

logP 0.5655

PSA 71.44

MR 42.2678

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.3311

PM7_Total_Energy_ev -2286.95562

PM7_Electronic_Energy_ev -10951.78147

PM7_Dipole_Debye 11.48732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.966

PM7_LUMO_Energy_ev 2.74

PM7_COSMO_Area_square_ang 199.15

PM7_COSMO_Volue_cubic_ang 204.49

PM7_Electron_Affinity_ev -2.74

PM7_Ionization_Energy_ev 4.966

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -1.113

PM7_Electronigativity_ev 1.113

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 0.16075382818582923

OPENEYE_Name (~{Z})-2,6-dioxooct-4-enoate

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

Canonical_SMILES CCC(=O)/C=CCC(=O)C(=O)O

InChI 1/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)/p-1/fC8H9O4/q-1

InChI_3D 1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)/b4-3-

AuxInfo 1/1/N:7,8,1,2,3,5,4,6,9,11,10,12/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCOOOO-HHHHHHHHH/rB:w1;s1;s3;s2;s4;;s5s7;d5;d6;d4;s6;s1;s2;s3;s3;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,-.866,0;-2,1.7321,0;-2.5,-2.5981,0;-2,-1.7321,0;-2,0,0;-2.5,.866,0;-.5,2.5981,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-1.567,-1.9821,0;-2.433,-1.4821,0;

Duplicates ChEBI1139_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t1.sdf

Formula	C₈H₉O₄
MW	169.16
InChIKey	FHUGXDYUJCFESN-SFGTZLJINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	0.43
logP	0.5655
PSA	71.44
MR	42.2678
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.3311
PM7_Total_Energy_ev	-2286.95562
PM7_Electronic_Energy_ev	-10951.78147
PM7_Dipole_Debye	11.48732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.966
PM7_LUMO_Energy_ev	2.74
PM7_COSMO_Area_square_ang	199.15
PM7_COSMO_Volue_cubic_ang	204.49
PM7_Electron_Affinity_ev	-2.74
PM7_Ionization_Energy_ev	4.966
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-1.113
PM7_Electronigativity_ev	1.113
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	0.16075382818582923
OPENEYE_Name	(~{Z})-2,6-dioxooct-4-enoate
SMILES	C(=CC(=O)CC)CC(=O)C(=O)[O-]
Canonical_SMILES	CCC(=O)/C=CCC(=O)C(=O)O
InChI	1/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)/p-1/fC8H9O4/q-1
InChI_3D	1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)/b4-3-
AuxInfo	1/1/N:7,8,1,2,3,5,4,6,9,11,10,12/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCOOOO-HHHHHHHHH/rB:w1;s1;s3;s2;s4;;s5s7;d5;d6;d4;s6;s1;s2;s3;s3;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,-.866,0;-2,1.7321,0;-2.5,-2.5981,0;-2,-1.7321,0;-2,0,0;-2.5,.866,0;-.5,2.5981,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-1.567,-1.9821,0;-2.433,-1.4821,0;
Duplicates	ChEBI1139_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t1.sdf