CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15957_t0 (5300)

Formula C₈H₆O₅

MW 182.13

InChIKey ANEBWDNUQVPSJT-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 0.1562

PSA 94.83

MR 43.7173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.61863

PM7_Total_Energy_ev -2539.20623

PM7_Electronic_Energy_ev -12174.52912

PM7_Dipole_Debye 1.1926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 189.94

PM7_COSMO_Volue_cubic_ang 191.04

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -5.856

PM7_Electronigativity_ev 5.856

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 4.281240449438203

OPENEYE_Name 3,6-dihydroxy-5-oxo-cyclohepta-1,3,6-triene-1-carboxylic acid

SMILES c1c(cc(c(=O)cc1O)O)C(=O)O

Canonical_SMILES Oc1cc(cc(c(=O)c1)O)C(=O)O

InChI 1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13/E:(12,13)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/rA:19nCCCCCCCCOOOOOHHHHHH/rB:;;d1s2;s1d3;d2;s3s6;s4;d7;d8;s5;s6;s8;s1;s2;s3;s11;s12;s13;/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;-1.3643,-1.6679,0;3.3432,-.8722,0;.0642,2.4318,0;

Duplicates ChEBI15957_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t0.sdf

Formula	C₈H₆O₅
MW	182.13
InChIKey	ANEBWDNUQVPSJT-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	0.1562
PSA	94.83
MR	43.7173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.61863
PM7_Total_Energy_ev	-2539.20623
PM7_Electronic_Energy_ev	-12174.52912
PM7_Dipole_Debye	1.1926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	189.94
PM7_COSMO_Volue_cubic_ang	191.04
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-5.856
PM7_Electronigativity_ev	5.856
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	4.281240449438203
OPENEYE_Name	3,6-dihydroxy-5-oxo-cyclohepta-1,3,6-triene-1-carboxylic acid
SMILES	c1c(cc(c(=O)cc1O)O)C(=O)O
Canonical_SMILES	Oc1cc(cc(c(=O)c1)O)C(=O)O
InChI	1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13/E:(12,13)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/rA:19nCCCCCCCCOOOOOHHHHHH/rB:;;d1s2;s1d3;d2;s3s6;s4;d7;d8;s5;s6;s8;s1;s2;s3;s11;s12;s13;/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;-1.3643,-1.6679,0;3.3432,-.8722,0;.0642,2.4318,0;
Duplicates	ChEBI15957_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15957_t0.sdf