CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15957_t1 (5301)

Formula C₈H₄O₅

MW 180.12

InChIKey ZGKNMKBZOSTFCB-RJWLGSMNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.1562

PSA 94.83

MR 43.7173

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.01624

PM7_Total_Energy_ev -2513.62806

PM7_Electronic_Energy_ev -11631.54819

PM7_Dipole_Debye 4.85837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.93

PM7_LUMO_Energy_ev 6.534

PM7_COSMO_Area_square_ang 185.97

PM7_COSMO_Volue_cubic_ang 186.76

PM7_Electron_Affinity_ev -6.534

PM7_Ionization_Energy_ev 1.93

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev 2.302

PM7_Electronigativity_ev -2.302

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 0.6260874291115311

OPENEYE_Name 6-hydroxy-5-oxido-3-oxo-cyclohepta-1,4,6-triene-1-carboxylate

SMILES c1c(cc(c(cc1=O)[O-])O)C(=O)[O-]

Canonical_SMILES O=c1cc(cc(c(c1)O)O)C(=O)O

InChI 1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)/p-2/fC8H4O5/h11h/q-2

InChI_3D 1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13/E:(12,13)/F:m/E:m/rA:17nCCCCCCCCO-OOOO-HHHH/rB:;;d1s2;s1s3;d2;d3s6;s4;s7;d8;d5;s6;s8;s1;s2;s3;s12;/rC:;1.8095,-.0242,0;.3849,-1.7722,0;.9067,.4218,0;-.2348,-.9793,0;2.0268,-1.0034,0;1.3907,-1.7794,0;.9184,1.4217,0;1.8153,-2.6848,0;1.7902,1.9116,0;-1.212,-1.1917,0;2.9995,-1.2354,0;.0583,1.9318,0;-.3871,.3165,0;2.2029,.2844,0;.1641,-2.2208,0;3.3432,-.8722,0;

Duplicates ChEBI15957_t1;ChEBI57587_t1;ChEBI77842_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t1.sdf

Formula	C₈H₄O₅
MW	180.12
InChIKey	ZGKNMKBZOSTFCB-RJWLGSMNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.1562
PSA	94.83
MR	43.7173
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.01624
PM7_Total_Energy_ev	-2513.62806
PM7_Electronic_Energy_ev	-11631.54819
PM7_Dipole_Debye	4.85837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.93
PM7_LUMO_Energy_ev	6.534
PM7_COSMO_Area_square_ang	185.97
PM7_COSMO_Volue_cubic_ang	186.76
PM7_Electron_Affinity_ev	-6.534
PM7_Ionization_Energy_ev	1.93
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	2.302
PM7_Electronigativity_ev	-2.302
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	0.6260874291115311
OPENEYE_Name	6-hydroxy-5-oxido-3-oxo-cyclohepta-1,4,6-triene-1-carboxylate
SMILES	c1c(cc(c(cc1=O)[O-])O)C(=O)[O-]
Canonical_SMILES	O=c1cc(cc(c(c1)O)O)C(=O)O
InChI	1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)/p-2/fC8H4O5/h11h/q-2
InChI_3D	1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13/E:(12,13)/F:m/E:m/rA:17nCCCCCCCCO-OOOO-HHHH/rB:;;d1s2;s1s3;d2;d3s6;s4;s7;d8;d5;s6;s8;s1;s2;s3;s12;/rC:;1.8095,-.0242,0;.3849,-1.7722,0;.9067,.4218,0;-.2348,-.9793,0;2.0268,-1.0034,0;1.3907,-1.7794,0;.9184,1.4217,0;1.8153,-2.6848,0;1.7902,1.9116,0;-1.212,-1.1917,0;2.9995,-1.2354,0;.0583,1.9318,0;-.3871,.3165,0;2.2029,.2844,0;.1641,-2.2208,0;3.3432,-.8722,0;
Duplicates	ChEBI15957_t1;ChEBI57587_t1;ChEBI77842_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t1.sdf