CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183632 (98435)

Formula C₉H₆O₅

MW 194.14

InChIKey FNYQCLTWIHHCQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.9098

PSA 90.9

MR 48.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.42822

PM7_Total_Energy_ev -2662.21958

PM7_Electronic_Energy_ev -13465.99116

PM7_Dipole_Debye 3.43087

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 197.05

PM7_COSMO_Volue_cubic_ang 200.2

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.531153125

OPENEYE_Name 4,6,7-trihydroxychromen-2-one

SMILES c1c2c(cc(c1O)O)oc(=O)cc2O

Canonical_SMILES O=c1cc(O)c2c(o1)cc(c(c2)O)O

InChI 1/C9H6O5/c10-5-3-9(13)14-8-2-7(12)6(11)1-4(5)8/h1-3,10-12H

InChI_3D 1S/C9H6O5/c10-5-3-9(13)14-8-2-7(12)6(11)1-4(5)8/h1-3,10-12H

AuxInfo 1/0/N:1,2,7,3,8,5,6,4,9,14,12,13,10,11/rA:20nCCCCCCCCCOOOOOHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;d9;s4s9;s5;s6;s8;s1;s2;s7;s12;s13;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;3.0322,-1.7544,0;

Duplicates ChEBI183632

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183632.sdf

Formula	C₉H₆O₅
MW	194.14
InChIKey	FNYQCLTWIHHCQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.9098
PSA	90.9
MR	48.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.42822
PM7_Total_Energy_ev	-2662.21958
PM7_Electronic_Energy_ev	-13465.99116
PM7_Dipole_Debye	3.43087
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	197.05
PM7_COSMO_Volue_cubic_ang	200.2
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.531153125
OPENEYE_Name	4,6,7-trihydroxychromen-2-one
SMILES	c1c2c(cc(c1O)O)oc(=O)cc2O
Canonical_SMILES	O=c1cc(O)c2c(o1)cc(c(c2)O)O
InChI	1/C9H6O5/c10-5-3-9(13)14-8-2-7(12)6(11)1-4(5)8/h1-3,10-12H
InChI_3D	1S/C9H6O5/c10-5-3-9(13)14-8-2-7(12)6(11)1-4(5)8/h1-3,10-12H
AuxInfo	1/0/N:1,2,7,3,8,5,6,4,9,14,12,13,10,11/rA:20nCCCCCCCCCOOOOOHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;d9;s4s9;s5;s6;s8;s1;s2;s7;s12;s13;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;3.0322,-1.7544,0;
Duplicates	ChEBI183632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183632.sdf