CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29934 (8824)

Formula C₁₀H₈O₆

MW 224.17

InChIKey FPWMCUPFBRFMLH-VVZBWYDCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.4119

PSA 111.9

MR 51.7674

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.59077

PM7_Total_Energy_ev -3108.87215

PM7_Electronic_Energy_ev -17370.9238

PM7_Dipole_Debye 5.65711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.039

PM7_LUMO_Energy_ev 6.847

PM7_COSMO_Area_square_ang 218.37

PM7_COSMO_Volue_cubic_ang 243.07

PM7_Electron_Affinity_ev -6.847

PM7_Ionization_Energy_ev 2.039

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev 2.404

PM7_Electronigativity_ev -2.404

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 0.6503731712806662

OPENEYE_Name 1-(2-carboxylato-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylate

SMILES C1=CC(C=CC1O)(C(=O)[O-])CC(=O)C(=O)[O-]

Canonical_SMILES O[C@@H]1C=C[C@](C=C1)(CC(=O)C(=O)O)C(=O)O

InChI 1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/fC10H8O6/q-2

InChI_3D 1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+

AuxInfo 1/1/N:1,2,3,4,10,8,5,6,7,9,16,13,11,14,12,15/E:(1,2)(3,4)(13,14)(15,16)/F:m/E:m/rA:24nCCCCCCCCCCO-O-OOOOHHHHHHHH/rB:;d1;d2;;s5;;s1s2;s3s4s7;s5s9;s6;s7;d5;d6;d7;s8;s1;s2;s3;s4;s8;s10;s10;s16;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;4.4423,.5223,0;4.7824,-.418,0;2.34,2.6473,0;;1.735,1.0052,0;3.4578,.6979,0;5.7669,-.5936,0;1.7002,3.4159,0;5.0866,1.2871,0;4.1382,-1.1828,0;3.3255,2.8171,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.37,.2057,0;3.5456,1.1902,0;-.8324,-1.0281,0;

Duplicates ChEBI29934;ChEBI57852

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29934.sdf

Formula	C₁₀H₈O₆
MW	224.17
InChIKey	FPWMCUPFBRFMLH-VVZBWYDCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.4119
PSA	111.9
MR	51.7674
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.59077
PM7_Total_Energy_ev	-3108.87215
PM7_Electronic_Energy_ev	-17370.9238
PM7_Dipole_Debye	5.65711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.039
PM7_LUMO_Energy_ev	6.847
PM7_COSMO_Area_square_ang	218.37
PM7_COSMO_Volue_cubic_ang	243.07
PM7_Electron_Affinity_ev	-6.847
PM7_Ionization_Energy_ev	2.039
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	2.404
PM7_Electronigativity_ev	-2.404
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	0.6503731712806662
OPENEYE_Name	1-(2-carboxylato-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylate
SMILES	C1=CC(C=CC1O)(C(=O)[O-])CC(=O)C(=O)[O-]
Canonical_SMILES	O[C@@H]1C=C[C@](C=C1)(CC(=O)C(=O)O)C(=O)O
InChI	1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/fC10H8O6/q-2
InChI_3D	1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+
AuxInfo	1/1/N:1,2,3,4,10,8,5,6,7,9,16,13,11,14,12,15/E:(1,2)(3,4)(13,14)(15,16)/F:m/E:m/rA:24nCCCCCCCCCCO-O-OOOOHHHHHHHH/rB:;d1;d2;;s5;;s1s2;s3s4s7;s5s9;s6;s7;d5;d6;d7;s8;s1;s2;s3;s4;s8;s10;s10;s16;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;4.4423,.5223,0;4.7824,-.418,0;2.34,2.6473,0;;1.735,1.0052,0;3.4578,.6979,0;5.7669,-.5936,0;1.7002,3.4159,0;5.0866,1.2871,0;4.1382,-1.1828,0;3.3255,2.8171,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.37,.2057,0;3.5456,1.1902,0;-.8324,-1.0281,0;
Duplicates	ChEBI29934;ChEBI57852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29934.sdf