CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193449 (106789)

Formula C₉H₆O₃

MW 162.14

InChIKey CDHSCTCRBLLCBJ-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 0.83

logP 1.4986

PSA 50.44

MR 44.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.67571

PM7_Total_Energy_ev -2071.63625

PM7_Electronic_Energy_ev -10073.53231

PM7_Dipole_Debye 5.92653

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 178.07

PM7_COSMO_Volue_cubic_ang 178.1

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.4175

PM7_Electronigativity_ev 5.4175

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 3.3878917522798107

OPENEYE_Name 5-hydroxychromen-2-one

SMILES c1cc2c(c(c1)O)ccc(=O)o2

Canonical_SMILES O=c1ccc2c(o1)cccc2O

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

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

AuxInfo 1/0/N:1,3,2,7,8,4,6,5,9,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;d9;s5s9;s6;s1;s2;s3;s7;s8;s12;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3004,-1.748,0;

Duplicates ChEBI193449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193449.sdf

Formula	C₉H₆O₃
MW	162.14
InChIKey	CDHSCTCRBLLCBJ-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	0.83
logP	1.4986
PSA	50.44
MR	44.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.67571
PM7_Total_Energy_ev	-2071.63625
PM7_Electronic_Energy_ev	-10073.53231
PM7_Dipole_Debye	5.92653
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	178.07
PM7_COSMO_Volue_cubic_ang	178.1
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.4175
PM7_Electronigativity_ev	5.4175
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	3.3878917522798107
OPENEYE_Name	5-hydroxychromen-2-one
SMILES	c1cc2c(c(c1)O)ccc(=O)o2
Canonical_SMILES	O=c1ccc2c(o1)cccc2O
InChI	1/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5,10H
InChI_3D	1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5,10H
AuxInfo	1/0/N:1,3,2,7,8,4,6,5,9,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;d9;s5s9;s6;s1;s2;s3;s7;s8;s12;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3004,-1.748,0;
Duplicates	ChEBI193449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193449.sdf