CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17313 (6302)

Formula C₉H₆O₄

MW 178.14

InChIKey ATEFPOUAMCWAQS-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 0.17

logP 1.2042

PSA 70.67

MR 46.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.05334

PM7_Total_Energy_ev -2366.56681

PM7_Electronic_Energy_ev -11800.73639

PM7_Dipole_Debye 7.09903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 186.9

PM7_COSMO_Volue_cubic_ang 187.8

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 3.440808567398504

OPENEYE_Name 7,8-dihydroxychromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)O)O

Canonical_SMILES O=c1ccc2c(o1)c(O)c(cc2)O

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

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

AuxInfo 1/0/N:1,7,2,8,3,5,9,6,4,12,10,13,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;d9;s4s9;s5;s6;s1;s2;s7;s8;s12;s13;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;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;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI17313

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17313.sdf

Formula	C₉H₆O₄
MW	178.14
InChIKey	ATEFPOUAMCWAQS-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	0.17
logP	1.2042
PSA	70.67
MR	46.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.05334
PM7_Total_Energy_ev	-2366.56681
PM7_Electronic_Energy_ev	-11800.73639
PM7_Dipole_Debye	7.09903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	186.9
PM7_COSMO_Volue_cubic_ang	187.8
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	3.440808567398504
OPENEYE_Name	7,8-dihydroxychromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)O)O
Canonical_SMILES	O=c1ccc2c(o1)c(O)c(cc2)O
InChI	1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
InChI_3D	1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
AuxInfo	1/0/N:1,7,2,8,3,5,9,6,4,12,10,13,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;d9;s4s9;s5;s6;s1;s2;s7;s8;s12;s13;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;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;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI17313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17313.sdf