CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192676 (106246)

Formula C₉H₆O₃

MW 162.14

InChIKey WVJCRTSTRGRJJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.4986

PSA 50.44

MR 44.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.75146

PM7_Total_Energy_ev -2071.59846

PM7_Electronic_Energy_ev -10062.64129

PM7_Dipole_Debye 2.3705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 177.2

PM7_COSMO_Volue_cubic_ang 177.58

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 3.0836105389154884

OPENEYE_Name 7-hydroxychromen-4-one

SMILES c1cc(cc2c1c(=O)cco2)O

Canonical_SMILES Oc1ccc2c(c1)occc2=O

InChI 1/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H

InChI_3D 1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H

AuxInfo 1/0/N:2,1,7,8,3,6,4,9,5,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4s7;d9;s5s8;s6;s1;s2;s3;s7;s8;s12;/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;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.911,1.2524,0;-1.2998,1.2518,0;

Duplicates ChEBI192676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192676.sdf

Formula	C₉H₆O₃
MW	162.14
InChIKey	WVJCRTSTRGRJJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.4986
PSA	50.44
MR	44.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.75146
PM7_Total_Energy_ev	-2071.59846
PM7_Electronic_Energy_ev	-10062.64129
PM7_Dipole_Debye	2.3705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	177.2
PM7_COSMO_Volue_cubic_ang	177.58
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	3.0836105389154884
OPENEYE_Name	7-hydroxychromen-4-one
SMILES	c1cc(cc2c1c(=O)cco2)O
Canonical_SMILES	Oc1ccc2c(c1)occc2=O
InChI	1/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H
InChI_3D	1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H
AuxInfo	1/0/N:2,1,7,8,3,6,4,9,5,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4s7;d9;s5s8;s6;s1;s2;s3;s7;s8;s12;/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;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.911,1.2524,0;-1.2998,1.2518,0;
Duplicates	ChEBI192676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192676.sdf