CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15668_t1 (5072)

Formula C₇H₃O₇

MW 199.1

InChIKey POTZSFVTPSBXLW-NNHDETCSNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

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 -0.6

logP -0.8742

PSA 128.97

MR 40.8044

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.48383

PM7_Total_Energy_ev -2964.91273

PM7_Electronic_Energy_ev -13423.8051

PM7_Dipole_Debye 4.03469

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.056

PM7_LUMO_Energy_ev 9.626

PM7_COSMO_Area_square_ang 205.67

PM7_COSMO_Volue_cubic_ang 206.91

PM7_Electron_Affinity_ev -9.626

PM7_Ionization_Energy_ev -1.056

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev 5.341

PM7_Electronigativity_ev -5.341

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 3.328620886814469

OPENEYE_Name (~{E})-4-oxobut-2-ene-1,2,4-tricarboxylate

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

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

InChI 1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/fC7H3O7/q-3

InChI_3D 1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1+

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,12,10,13,11,14/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:17nCCCCCCCOOOOO-O-O-HHH/rB:s1;;s1;s2;s3;w2s3;d3;d4;d5;d6;s4;s5;s6;s1;s1;s7;/rC:;1,0,0;2.5,-.866,0;-1,0,0;1.5,.866,0;3,-1.7321,0;1.5,-.866,0;3,0,0;-1.5,.866,0;1,1.7321,0;2.5,-2.5981,0;-1.5,-.866,0;2.5,.866,0;4,-1.7321,0;0,-.5,0;0,.5,0;1.25,-1.299,0;

Duplicates ChEBI15668_t1;ChEBI16321_t1;ChEBI17424_t1;ChEBI57471_t1;ChEBI57732_t1;ChEBI58142_t1;ChEBI61471_t1;ChEBI61493_t1;ChEBI142690

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t1.sdf

Formula	C₇H₃O₇
MW	199.1
InChIKey	POTZSFVTPSBXLW-NNHDETCSNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
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	-0.6
logP	-0.8742
PSA	128.97
MR	40.8044
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.48383
PM7_Total_Energy_ev	-2964.91273
PM7_Electronic_Energy_ev	-13423.8051
PM7_Dipole_Debye	4.03469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.056
PM7_LUMO_Energy_ev	9.626
PM7_COSMO_Area_square_ang	205.67
PM7_COSMO_Volue_cubic_ang	206.91
PM7_Electron_Affinity_ev	-9.626
PM7_Ionization_Energy_ev	-1.056
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	5.341
PM7_Electronigativity_ev	-5.341
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	3.328620886814469
OPENEYE_Name	(~{E})-4-oxobut-2-ene-1,2,4-tricarboxylate
SMILES	C(C(=CC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)C/C(=CC(=O)C(=O)O)/C(=O)O
InChI	1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/fC7H3O7/q-3
InChI_3D	1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1+
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,12,10,13,11,14/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:17nCCCCCCCOOOOO-O-O-HHH/rB:s1;;s1;s2;s3;w2s3;d3;d4;d5;d6;s4;s5;s6;s1;s1;s7;/rC:;1,0,0;2.5,-.866,0;-1,0,0;1.5,.866,0;3,-1.7321,0;1.5,-.866,0;3,0,0;-1.5,.866,0;1,1.7321,0;2.5,-2.5981,0;-1.5,-.866,0;2.5,.866,0;4,-1.7321,0;0,-.5,0;0,.5,0;1.25,-1.299,0;
Duplicates	ChEBI15668_t1;ChEBI16321_t1;ChEBI17424_t1;ChEBI57471_t1;ChEBI57732_t1;ChEBI58142_t1;ChEBI61471_t1;ChEBI61493_t1;ChEBI142690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t1.sdf