CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2040_t1 (448)

Formula C₈H₅O₇

MW 213.12

InChIKey WHGVLEMQINVDLH-CSECLDCWNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -0.6282

PSA 128.97

MR 45.6114

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.63361

PM7_Total_Energy_ev -3115.40058

PM7_Electronic_Energy_ev -14881.33886

PM7_Dipole_Debye 5.08269

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.719

PM7_LUMO_Energy_ev 8.897

PM7_COSMO_Area_square_ang 225.23

PM7_COSMO_Volue_cubic_ang 230.47

PM7_Electron_Affinity_ev -8.897

PM7_Ionization_Energy_ev -0.719

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev 4.808

PM7_Electronigativity_ev -4.808

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.826713621912448

OPENEYE_Name (~{E},2~{R})-5-oxopent-3-ene-1,2,5-tricarboxylate

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

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

InChI 1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/fC8H5O7/q-3

InChI_3D 1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/t4-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,7,5,6,12,11,15,9,13,10,14/E:(10,11)(12,13)(14,15)/F:m/E:m/rA:20cCCCCCCCCOOOOO-O-O-HHHHH/rB:w1;s1;s2;s3;s4;;s3s7;d5;d6;d7;d4;s5;s6;s7;s1;s2;s3;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;-2.5,2.5981,0;1,-1.7321,0;1.2321,.866,0;0,-3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates ChEBI2040_t1;ChEBI12113_t1;ChEBI15376_t1;ChEBI47959_t1;ChEBI47960_t1;ChEBI47961_t1;ChEBI57568_s0;ChEBI87491

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.sdf

Formula	C₈H₅O₇
MW	213.12
InChIKey	WHGVLEMQINVDLH-CSECLDCWNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-0.6282
PSA	128.97
MR	45.6114
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.63361
PM7_Total_Energy_ev	-3115.40058
PM7_Electronic_Energy_ev	-14881.33886
PM7_Dipole_Debye	5.08269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.719
PM7_LUMO_Energy_ev	8.897
PM7_COSMO_Area_square_ang	225.23
PM7_COSMO_Volue_cubic_ang	230.47
PM7_Electron_Affinity_ev	-8.897
PM7_Ionization_Energy_ev	-0.719
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	4.808
PM7_Electronigativity_ev	-4.808
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.826713621912448
OPENEYE_Name	(~{E},2~{R})-5-oxopent-3-ene-1,2,5-tricarboxylate
SMILES	C(=CC(=O)C(=O)[O-])C(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)/C=C/C(=O)C(=O)O
InChI	1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/fC8H5O7/q-3
InChI_3D	1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/t4-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,7,5,6,12,11,15,9,13,10,14/E:(10,11)(12,13)(14,15)/F:m/E:m/rA:20cCCCCCCCCOOOOO-O-O-HHHHH/rB:w1;s1;s2;s3;s4;;s3s7;d5;d6;d7;d4;s5;s6;s7;s1;s2;s3;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;-2.5,2.5981,0;1,-1.7321,0;1.2321,.866,0;0,-3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	ChEBI2040_t1;ChEBI12113_t1;ChEBI15376_t1;ChEBI47959_t1;ChEBI47960_t1;ChEBI47961_t1;ChEBI57568_s0;ChEBI87491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.sdf