CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27510 (7648)

Formula C₉H₆O₃

MW 162.14

InChIKey ORHBXUUXSCNDEV-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 -76.37951

PM7_Total_Energy_ev -2071.62752

PM7_Electronic_Energy_ev -9984.27788

PM7_Dipole_Debye 6.24142

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 179.43

PM7_COSMO_Volue_cubic_ang 178.41

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.3515

PM7_Electronigativity_ev 5.3515

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.3831721500295333

OPENEYE_Name 7-hydroxychromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)cc2

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

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

AuxInfo 1/0/N:1,7,2,8,3,4,6,5,9,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;d9;s5s9;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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2998,1.2518,0;

Duplicates ChEBI27510

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27510.sdf

Formula	C₉H₆O₃
MW	162.14
InChIKey	ORHBXUUXSCNDEV-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	-76.37951
PM7_Total_Energy_ev	-2071.62752
PM7_Electronic_Energy_ev	-9984.27788
PM7_Dipole_Debye	6.24142
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	179.43
PM7_COSMO_Volue_cubic_ang	178.41
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.3515
PM7_Electronigativity_ev	5.3515
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.3831721500295333
OPENEYE_Name	7-hydroxychromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)cc2
InChI	1/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChI_3D	1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
AuxInfo	1/0/N:1,7,2,8,3,4,6,5,9,12,10,11/rA:18nCCCCCCCCCOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;d9;s5s9;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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2998,1.2518,0;
Duplicates	ChEBI27510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27510.sdf