CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI490095 (108753)

Formula C₉H₆O₄

MW 178.14

InChIKey ILEDWLMCKZNDJK-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 -113.4128

PM7_Total_Energy_ev -2366.7299

PM7_Electronic_Energy_ev -11659.23148

PM7_Dipole_Debye 3.79461

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 188.79

PM7_COSMO_Volue_cubic_ang 189.46

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.5100114690557884

OPENEYE_Name 6,7-dihydroxychromen-2-one

SMILES c1c2c(cc(c1O)O)oc(=O)cc2

Canonical_SMILES O=c1ccc2c(o1)cc(c(c2)O)O

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

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

AuxInfo 1/0/N:7,8,1,2,3,5,6,4,9,12,13,10,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;d9;s4s9;s5;s6;s1;s2;s7;s8;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;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;

Duplicates ChEBI490095

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490000-0000490249/ChEBI490095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490000-0000490249/ChEBI490095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490000-0000490249/ChEBI490095.sdf

Formula	C₉H₆O₄
MW	178.14
InChIKey	ILEDWLMCKZNDJK-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	-113.4128
PM7_Total_Energy_ev	-2366.7299
PM7_Electronic_Energy_ev	-11659.23148
PM7_Dipole_Debye	3.79461
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	188.79
PM7_COSMO_Volue_cubic_ang	189.46
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.5100114690557884
OPENEYE_Name	6,7-dihydroxychromen-2-one
SMILES	c1c2c(cc(c1O)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)cc(c(c2)O)O
InChI	1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
InChI_3D	1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
AuxInfo	1/0/N:7,8,1,2,3,5,6,4,9,12,13,10,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;d9;s4s9;s5;s6;s1;s2;s7;s8;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;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;
Duplicates	ChEBI490095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490000-0000490249/ChEBI490095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490000-0000490249/ChEBI490095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490000-0000490249/ChEBI490095.sdf