CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16445_t1 (5652)

Formula C₉H₂O₆

MW 206.11

InChIKey IECSWTFJOUGQFO-NCHKYNBMNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP -0.2314

PSA 100.9

MR 46.504

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.94273

PM7_Total_Energy_ev -2904.31385

PM7_Electronic_Energy_ev -14340.19998

PM7_Dipole_Debye 7.96065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.835

PM7_LUMO_Energy_ev 5.792

PM7_COSMO_Area_square_ang 195.23

PM7_COSMO_Volue_cubic_ang 200.7

PM7_Electron_Affinity_ev -5.792

PM7_Ionization_Energy_ev 0.835

PM7_Energy_Gap_ev 6.627

PM7_Global_Hardness_ev 3.3135

PM7_Global_Softness_ev 0.3017956843217142

PM7_Chemical_Potential_ev 2.4785

PM7_Electronigativity_ev -2.4785

PM7_Back_Donation_Energy_ev -0.828375

PM7_Electrophilicity_ev 0.9269597480006035

OPENEYE_Name 1,3,5-trioxocyclohepta[c]furan-6,8-diolate

SMILES c1c2c(c(cc(c1=O)[O-])[O-])C(=O)OC2=O

Canonical_SMILES O=C1OC(=O)c2c1c(O)cc(c(=O)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)/p-2/fC9H2O6/h12h/q-2

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:17nCCCCCCCCCO-OOOOO-HH/rB:;d1;s3;s1;s2d4;d2s5;s3;s4;s7;d8;d9;s8s9;d5;s6;s1;s2;/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;

Duplicates ChEBI16445_t1;ChEBI57775_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t1.sdf

Formula	C₉H₂O₆
MW	206.11
InChIKey	IECSWTFJOUGQFO-NCHKYNBMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	-0.2314
PSA	100.9
MR	46.504
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.94273
PM7_Total_Energy_ev	-2904.31385
PM7_Electronic_Energy_ev	-14340.19998
PM7_Dipole_Debye	7.96065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.835
PM7_LUMO_Energy_ev	5.792
PM7_COSMO_Area_square_ang	195.23
PM7_COSMO_Volue_cubic_ang	200.7
PM7_Electron_Affinity_ev	-5.792
PM7_Ionization_Energy_ev	0.835
PM7_Energy_Gap_ev	6.627
PM7_Global_Hardness_ev	3.3135
PM7_Global_Softness_ev	0.3017956843217142
PM7_Chemical_Potential_ev	2.4785
PM7_Electronigativity_ev	-2.4785
PM7_Back_Donation_Energy_ev	-0.828375
PM7_Electrophilicity_ev	0.9269597480006035
OPENEYE_Name	1,3,5-trioxocyclohepta[c]furan-6,8-diolate
SMILES	c1c2c(c(cc(c1=O)[O-])[O-])C(=O)OC2=O
Canonical_SMILES	O=C1OC(=O)c2c1c(O)cc(c(=O)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)/p-2/fC9H2O6/h12h/q-2
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:17nCCCCCCCCCO-OOOOO-HH/rB:;d1;s3;s1;s2d4;d2s5;s3;s4;s7;d8;d9;s8s9;d5;s6;s1;s2;/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;
Duplicates	ChEBI16445_t1;ChEBI57775_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16445_t1.sdf