CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16445_t0 (5651)

Formula C₉H₄O₆

MW 208.13

InChIKey IECSWTFJOUGQFO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.2314

PSA 100.9

MR 46.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.054

PM7_Total_Energy_ev -2929.2574

PM7_Electronic_Energy_ev -14939.36412

PM7_Dipole_Debye 0.68934

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev -2.923

PM7_COSMO_Area_square_ang 195.32

PM7_COSMO_Volue_cubic_ang 201.03

PM7_Electron_Affinity_ev 2.923

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -6.633

PM7_Electronigativity_ev 6.633

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 5.929472911051213

OPENEYE_Name 5,8-dihydroxycyclohepta[c]furan-1,3,6-trione

SMILES c1c2c(c(cc(=O)c1O)O)C(=O)OC2=O

Canonical_SMILES O=C1OC(=O)c2c1c(O)cc(=O)c(c2)O

InChI 1/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/f/h10H

InChI_3D 1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)

AuxInfo 1/1/N:1,2,3,5,7,6,4,8,9,14,10,15,11,12,13/F:m/rA:19nCCCCCCCCCOOOOOOHHHH/rB:;s1;d3;d1;d2s4;s2s5;s3;s4;d7;d8;d9;s8s9;s5;s6;s1;s2;s14;s15;/rC:1.4123,1.1345,0;.434,-.9043,0;2.2003,.5077,0;2.1989,-.4923,0;.4318,.9084,0;1.4131,-1.1217,0;;3.1582,.8139,0;3.15,-.8066,0;-1,-.0019,0;3.4718,1.7634,0;3.4543,-1.7592,0;3.7428,.0008,0;-.1945,1.6879,0;1.6395,-2.0957,0;1.5227,1.6222,0;.1231,-1.2959,0;-.6887,1.6116,0;2.1179,-2.2412,0;

Duplicates ChEBI16445_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t0.sdf

Formula	C₉H₄O₆
MW	208.13
InChIKey	IECSWTFJOUGQFO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.2314
PSA	100.9
MR	46.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.054
PM7_Total_Energy_ev	-2929.2574
PM7_Electronic_Energy_ev	-14939.36412
PM7_Dipole_Debye	0.68934
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	-2.923
PM7_COSMO_Area_square_ang	195.32
PM7_COSMO_Volue_cubic_ang	201.03
PM7_Electron_Affinity_ev	2.923
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-6.633
PM7_Electronigativity_ev	6.633
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	5.929472911051213
OPENEYE_Name	5,8-dihydroxycyclohepta[c]furan-1,3,6-trione
SMILES	c1c2c(c(cc(=O)c1O)O)C(=O)OC2=O
Canonical_SMILES	O=C1OC(=O)c2c1c(O)cc(=O)c(c2)O
InChI	1/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/f/h10H
InChI_3D	1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)
AuxInfo	1/1/N:1,2,3,5,7,6,4,8,9,14,10,15,11,12,13/F:m/rA:19nCCCCCCCCCOOOOOOHHHH/rB:;s1;d3;d1;d2s4;s2s5;s3;s4;d7;d8;d9;s8s9;s5;s6;s1;s2;s14;s15;/rC:1.4123,1.1345,0;.434,-.9043,0;2.2003,.5077,0;2.1989,-.4923,0;.4318,.9084,0;1.4131,-1.1217,0;;3.1582,.8139,0;3.15,-.8066,0;-1,-.0019,0;3.4718,1.7634,0;3.4543,-1.7592,0;3.7428,.0008,0;-.1945,1.6879,0;1.6395,-2.0957,0;1.5227,1.6222,0;.1231,-1.2959,0;-.6887,1.6116,0;2.1179,-2.2412,0;
Duplicates	ChEBI16445_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t0.sdf