CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183562 (98370)

Formula C₉H₆O₄

MW 178.14

InChIKey GLEMZFGSPKRSOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.2042

PSA 70.67

MR 46.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.74439

PM7_Total_Energy_ev -2366.85825

PM7_Electronic_Energy_ev -11655.92617

PM7_Dipole_Debye 4.63466

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 188.02

PM7_COSMO_Volue_cubic_ang 188.75

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.3192053110400788

OPENEYE_Name 3,7-dihydroxychromen-2-one

SMILES c1cc(cc2c1cc(c(=O)o2)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2)O

InChI 1/C9H6O4/c10-6-2-1-5-3-7(11)9(12)13-8(5)4-6/h1-4,10-11H

InChI_3D 1S/C9H6O4/c10-6-2-1-5-3-7(11)9(12)13-8(5)4-6/h1-4,10-11H

AuxInfo 1/0/N:1,2,7,3,4,6,8,5,9,12,13,10,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;d9;s5s9;s6;s8;s1;s2;s3;s7;s12;s13;/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;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2998,1.2518,0;4.7745,-.2571,0;

Duplicates ChEBI183562

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183562.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183562.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183562.sdf

Formula	C₉H₆O₄
MW	178.14
InChIKey	GLEMZFGSPKRSOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.2042
PSA	70.67
MR	46.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.74439
PM7_Total_Energy_ev	-2366.85825
PM7_Electronic_Energy_ev	-11655.92617
PM7_Dipole_Debye	4.63466
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	188.02
PM7_COSMO_Volue_cubic_ang	188.75
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.3192053110400788
OPENEYE_Name	3,7-dihydroxychromen-2-one
SMILES	c1cc(cc2c1cc(c(=O)o2)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2)O
InChI	1/C9H6O4/c10-6-2-1-5-3-7(11)9(12)13-8(5)4-6/h1-4,10-11H
InChI_3D	1S/C9H6O4/c10-6-2-1-5-3-7(11)9(12)13-8(5)4-6/h1-4,10-11H
AuxInfo	1/0/N:1,2,7,3,4,6,8,5,9,12,13,10,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;d9;s5s9;s6;s8;s1;s2;s3;s7;s12;s13;/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;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2998,1.2518,0;4.7745,-.2571,0;
Duplicates	ChEBI183562
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183562.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183562.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183562.sdf