CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2007 (436)

Formula C₉H₆O₄

MW 178.14

InChIKey NYCXYKOXLNBYID-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 -0.09

logP 1.2042

PSA 70.67

MR 46.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.17228

PM7_Total_Energy_ev -2367.25457

PM7_Electronic_Energy_ev -11888.82655

PM7_Dipole_Debye 2.55391

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 183.19

PM7_COSMO_Volue_cubic_ang 185.87

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 3.1450898689117412

OPENEYE_Name 5,7-dihydroxychromen-4-one

SMILES c1c2c(c(cc1O)O)c(=O)cco2

Canonical_SMILES Oc1cc(O)c2c(c1)occc2=O

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

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

AuxInfo 1/0/N:7,8,2,1,5,9,6,4,3,12,10,13,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s3s7;d9;s4s8;s5;s6;s1;s2;s7;s8;s12;s13;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;3.911,1.2524,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI2007

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2007.sdf

Formula	C₉H₆O₄
MW	178.14
InChIKey	NYCXYKOXLNBYID-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	-0.09
logP	1.2042
PSA	70.67
MR	46.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.17228
PM7_Total_Energy_ev	-2367.25457
PM7_Electronic_Energy_ev	-11888.82655
PM7_Dipole_Debye	2.55391
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	183.19
PM7_COSMO_Volue_cubic_ang	185.87
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	3.1450898689117412
OPENEYE_Name	5,7-dihydroxychromen-4-one
SMILES	c1c2c(c(cc1O)O)c(=O)cco2
Canonical_SMILES	Oc1cc(O)c2c(c1)occc2=O
InChI	1/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
InChI_3D	1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
AuxInfo	1/0/N:7,8,2,1,5,9,6,4,3,12,10,13,11/rA:19nCCCCCCCCCOOOOHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s3s7;d9;s4s8;s5;s6;s1;s2;s7;s8;s12;s13;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;3.911,1.2524,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI2007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2007.sdf