CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17236_t1 (6242)

Formula C₆H₅O₄

MW 141.1

InChIKey DDPPREQYAUMLKI-JBGNUCJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 5

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 -0.12

logP -0.2147

PSA 71.44

MR 32.6538

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.18008

PM7_Total_Energy_ev -1986.62661

PM7_Electronic_Energy_ev -7833.16918

PM7_Dipole_Debye 12.44472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.826

PM7_LUMO_Energy_ev 2.646

PM7_COSMO_Area_square_ang 173.07

PM7_COSMO_Volue_cubic_ang 162.49

PM7_Electron_Affinity_ev -2.646

PM7_Ionization_Energy_ev 4.826

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -1.09

PM7_Electronigativity_ev 1.09

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 0.15900695931477515

OPENEYE_Name (~{E})-2,6-dioxohex-3-enoate

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

Canonical_SMILES O=CC/C=C/C(=O)C(=O)O

InChI 1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1,3-4H,2H2,(H,9,10)/p-1/fC6H5O4/q-1

InChI_3D 1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1,3-4H,2H2,(H,9,10)/b3-1+

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:15nCCCCCCOOOO-HHHHH/rB:s1;w1;s2;s3;s5;d4;d6;d5;s6;s1;s2;s2;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;0,1.7321,0;-.5,2.5981,0;-2,-1.7321,0;-1.5,2.5981,0;1,1.7321,0;0,3.4641,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.75,-2.1651,0;

Duplicates ChEBI17236_t1;ChEBI58068_t1;ChEBI66943_t1;ChEBI67110_t1;ChEBI71198_t1;ChEBI71207_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t1.sdf

Formula	C₆H₅O₄
MW	141.1
InChIKey	DDPPREQYAUMLKI-JBGNUCJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	5
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	-0.12
logP	-0.2147
PSA	71.44
MR	32.6538
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.18008
PM7_Total_Energy_ev	-1986.62661
PM7_Electronic_Energy_ev	-7833.16918
PM7_Dipole_Debye	12.44472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.826
PM7_LUMO_Energy_ev	2.646
PM7_COSMO_Area_square_ang	173.07
PM7_COSMO_Volue_cubic_ang	162.49
PM7_Electron_Affinity_ev	-2.646
PM7_Ionization_Energy_ev	4.826
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-1.09
PM7_Electronigativity_ev	1.09
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	0.15900695931477515
OPENEYE_Name	(~{E})-2,6-dioxohex-3-enoate
SMILES	C(=CC(=O)C(=O)[O-])CC=O
Canonical_SMILES	O=CC/C=C/C(=O)C(=O)O
InChI	1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1,3-4H,2H2,(H,9,10)/p-1/fC6H5O4/q-1
InChI_3D	1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1,3-4H,2H2,(H,9,10)/b3-1+
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:15nCCCCCCOOOO-HHHHH/rB:s1;w1;s2;s3;s5;d4;d6;d5;s6;s1;s2;s2;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;0,1.7321,0;-.5,2.5981,0;-2,-1.7321,0;-1.5,2.5981,0;1,1.7321,0;0,3.4641,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.75,-2.1651,0;
Duplicates	ChEBI17236_t1;ChEBI58068_t1;ChEBI66943_t1;ChEBI67110_t1;ChEBI71198_t1;ChEBI71207_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t1.sdf