CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192709 (106268)

Formula C₁₅H₉O₅

MW 269.23

InChIKey HJCIUNMVLYBADX-VVKLUVPINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.76002

PM7_Total_Energy_ev -3441.44417

PM7_Electronic_Energy_ev -21136.65647

PM7_Dipole_Debye 14.32517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.245

PM7_LUMO_Energy_ev 1.738

PM7_COSMO_Area_square_ang 270.46

PM7_COSMO_Volue_cubic_ang 290.01

PM7_Electron_Affinity_ev -1.738

PM7_Ionization_Energy_ev 4.245

PM7_Energy_Gap_ev 5.983

PM7_Global_Hardness_ev 2.9915

PM7_Global_Softness_ev 0.3342804613070366

PM7_Chemical_Potential_ev -1.2535

PM7_Electronigativity_ev 1.2535

PM7_Back_Donation_Energy_ev -0.747875

PM7_Electrophilicity_ev 0.26262113488216615

OPENEYE_Name 8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-olate

SMILES c1cc(c(c2c1c(=O)cc(o2)c3ccc(cc3)O)O)[O-]

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2)O

InChI 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H/p-1/fC15H9O5/h17h/q-1

InChI_3D 1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H

AuxInfo 1/1/N:2,3,5,6,1,4,13,7,11,8,9,15,14,12,10,19,16,17,20,18/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;s4;d8;s5d6;d9s10;;s7d13;s8s13;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s19;s20;/rC:.868,-.4978,0;4.344,2.5014,0;5.208,.9968,0;;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8676,2.5138,0;.8677,-.9978,0;3.9112,2.7518,0;5.2061,.4968,0;-.4327,-.2506,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;6.9563,3.5005,0;.4345,2.7636,0;

Duplicates ChEBI192709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192709.sdf

Formula	C₁₅H₉O₅
MW	269.23
InChIKey	HJCIUNMVLYBADX-VVKLUVPINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.76002
PM7_Total_Energy_ev	-3441.44417
PM7_Electronic_Energy_ev	-21136.65647
PM7_Dipole_Debye	14.32517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.245
PM7_LUMO_Energy_ev	1.738
PM7_COSMO_Area_square_ang	270.46
PM7_COSMO_Volue_cubic_ang	290.01
PM7_Electron_Affinity_ev	-1.738
PM7_Ionization_Energy_ev	4.245
PM7_Energy_Gap_ev	5.983
PM7_Global_Hardness_ev	2.9915
PM7_Global_Softness_ev	0.3342804613070366
PM7_Chemical_Potential_ev	-1.2535
PM7_Electronigativity_ev	1.2535
PM7_Back_Donation_Energy_ev	-0.747875
PM7_Electrophilicity_ev	0.26262113488216615
OPENEYE_Name	8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(c(c2c1c(=O)cc(o2)c3ccc(cc3)O)O)[O-]
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2)O
InChI	1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H/p-1/fC15H9O5/h17h/q-1
InChI_3D	1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H
AuxInfo	1/1/N:2,3,5,6,1,4,13,7,11,8,9,15,14,12,10,19,16,17,20,18/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;s4;d8;s5d6;d9s10;;s7d13;s8s13;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s19;s20;/rC:.868,-.4978,0;4.344,2.5014,0;5.208,.9968,0;;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8676,2.5138,0;.8677,-.9978,0;3.9112,2.7518,0;5.2061,.4968,0;-.4327,-.2506,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;6.9563,3.5005,0;.4345,2.7636,0;
Duplicates	ChEBI192709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192709.sdf