CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192827 (106345)

Formula C₁₅H₉O₄

MW 253.23

InChIKey COCYGNDCWFKTMF-SQBOMSLZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.3501

PM7_Total_Energy_ev -3145.97491

PM7_Electronic_Energy_ev -19296.98913

PM7_Dipole_Debye 13.28877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.209

PM7_LUMO_Energy_ev 1.757

PM7_COSMO_Area_square_ang 260.71

PM7_COSMO_Volue_cubic_ang 278.16

PM7_Electron_Affinity_ev -1.757

PM7_Ionization_Energy_ev 4.209

PM7_Energy_Gap_ev 5.966

PM7_Global_Hardness_ev 2.983

PM7_Global_Softness_ev 0.3352329869259135

PM7_Chemical_Potential_ev -1.226

PM7_Electronigativity_ev 1.226

PM7_Back_Donation_Energy_ev -0.74575

PM7_Electrophilicity_ev 0.2519403285283272

OPENEYE_Name 8-hydroxy-4-oxo-2-phenyl-chromen-7-olate

SMILES c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)O)[O-]

Canonical_SMILES Oc1ccc2c(c1O)oc(cc2=O)c1ccccc1

InChI 1/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H/p-1/fC15H9O4/h16h/q-1

InChI_3D 1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,9,10,15,14,12,11,16,17,19,18/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;s8d13;s9s13;s10;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s13;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.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;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;.4345,2.7636,0;

Duplicates ChEBI192827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192827.sdf

Formula	C₁₅H₉O₄
MW	253.23
InChIKey	COCYGNDCWFKTMF-SQBOMSLZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.3501
PM7_Total_Energy_ev	-3145.97491
PM7_Electronic_Energy_ev	-19296.98913
PM7_Dipole_Debye	13.28877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.209
PM7_LUMO_Energy_ev	1.757
PM7_COSMO_Area_square_ang	260.71
PM7_COSMO_Volue_cubic_ang	278.16
PM7_Electron_Affinity_ev	-1.757
PM7_Ionization_Energy_ev	4.209
PM7_Energy_Gap_ev	5.966
PM7_Global_Hardness_ev	2.983
PM7_Global_Softness_ev	0.3352329869259135
PM7_Chemical_Potential_ev	-1.226
PM7_Electronigativity_ev	1.226
PM7_Back_Donation_Energy_ev	-0.74575
PM7_Electrophilicity_ev	0.2519403285283272
OPENEYE_Name	8-hydroxy-4-oxo-2-phenyl-chromen-7-olate
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)O)[O-]
Canonical_SMILES	Oc1ccc2c(c1O)oc(cc2=O)c1ccccc1
InChI	1/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H/p-1/fC15H9O4/h16h/q-1
InChI_3D	1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,9,10,15,14,12,11,16,17,19,18/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;s8d13;s9s13;s10;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s13;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.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;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;.4345,2.7636,0;
Duplicates	ChEBI192827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192827.sdf