CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28249_t1 (8110)

Formula C₇H₆O₅

MW 170.12

InChIKey OQBDUIUEEGGDSS-OFLBJBOONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP -0.083

PSA 91.67

MR 39.0326

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.90611

PM7_Total_Energy_ev -2418.30582

PM7_Electronic_Energy_ev -10757.10997

PM7_Dipole_Debye 4.75744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.02

PM7_LUMO_Energy_ev 6.58

PM7_COSMO_Area_square_ang 194.53

PM7_COSMO_Volue_cubic_ang 193.21

PM7_Electron_Affinity_ev -6.58

PM7_Ionization_Energy_ev 2.02

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev 2.28

PM7_Electronigativity_ev -2.28

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 0.6044651162790697

OPENEYE_Name (~{E},2~{R})-2-methyl-5-oxo-hex-3-enedioate

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

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

InChI 1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/fC7H6O5/q-2

InChI_3D 1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2+/t4-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,5,6,10,8,11,9,12/E:(9,10)(11,12)/F:m/E:m/rA:18cCCCCCCCOOOO-O-HHHHHH/rB:w1;s1;s2;s3;s4;s3;d5;d6;d4;s5;s6;s1;s2;s3;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-.5,-2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;1,-1.7321,0;1.2321,.866,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI28249_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t1.sdf

Formula	C₇H₆O₅
MW	170.12
InChIKey	OQBDUIUEEGGDSS-OFLBJBOONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	-0.083
PSA	91.67
MR	39.0326
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.90611
PM7_Total_Energy_ev	-2418.30582
PM7_Electronic_Energy_ev	-10757.10997
PM7_Dipole_Debye	4.75744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.02
PM7_LUMO_Energy_ev	6.58
PM7_COSMO_Area_square_ang	194.53
PM7_COSMO_Volue_cubic_ang	193.21
PM7_Electron_Affinity_ev	-6.58
PM7_Ionization_Energy_ev	2.02
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	2.28
PM7_Electronigativity_ev	-2.28
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	0.6044651162790697
OPENEYE_Name	(~{E},2~{R})-2-methyl-5-oxo-hex-3-enedioate
SMILES	C(=CC(=O)C(=O)[O-])C(C(=O)[O-])C
Canonical_SMILES	C[C@@H](C(=O)O)/C=C/C(=O)C(=O)O
InChI	1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/fC7H6O5/q-2
InChI_3D	1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2+/t4-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,6,10,8,11,9,12/E:(9,10)(11,12)/F:m/E:m/rA:18cCCCCCCCOOOO-O-HHHHHH/rB:w1;s1;s2;s3;s4;s3;d5;d6;d4;s5;s6;s1;s2;s3;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-.5,-2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;1,-1.7321,0;1.2321,.866,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI28249_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t1.sdf