CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192822 (106341)

Formula C₁₅H₉O₅

MW 269.23

InChIKey PVFGJHYLIHMCQD-VOIRRKAYNA-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 1.25

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.18396

PM7_Total_Energy_ev -3441.46601

PM7_Electronic_Energy_ev -20933.0197

PM7_Dipole_Debye 16.75185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.419

PM7_LUMO_Energy_ev 1.522

PM7_COSMO_Area_square_ang 273.37

PM7_COSMO_Volue_cubic_ang 291.2

PM7_Electron_Affinity_ev -1.522

PM7_Ionization_Energy_ev 4.419

PM7_Energy_Gap_ev 5.941

PM7_Global_Hardness_ev 2.9705

PM7_Global_Softness_ev 0.33664366268305

PM7_Chemical_Potential_ev -1.4485

PM7_Electronigativity_ev 1.4485

PM7_Back_Donation_Energy_ev -0.742625

PM7_Electrophilicity_ev 0.3531648291533412

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-4-oxo-chromen-7-olate

SMILES c1cc(cc2c1c(=O)cc(o2)c3ccc(c(c3)O)O)[O-]

Canonical_SMILES Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O

InChI 1/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H/p-1/fC15H9O5/h16h/q-1

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

AuxInfo 1/1/N:2,3,1,4,5,6,13,7,9,8,11,15,12,14,10,16,19,17,20,18/F:m/rA:29nCCCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s3d6;s6d8;s4;s5d11;;s7d13;s8s13;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s19;s20;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;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;6.9485,3.0016,0;6.9541,.9939,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;

Duplicates ChEBI192822

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192822.sdf

Formula	C₁₅H₉O₅
MW	269.23
InChIKey	PVFGJHYLIHMCQD-VOIRRKAYNA-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	1.25
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.18396
PM7_Total_Energy_ev	-3441.46601
PM7_Electronic_Energy_ev	-20933.0197
PM7_Dipole_Debye	16.75185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.419
PM7_LUMO_Energy_ev	1.522
PM7_COSMO_Area_square_ang	273.37
PM7_COSMO_Volue_cubic_ang	291.2
PM7_Electron_Affinity_ev	-1.522
PM7_Ionization_Energy_ev	4.419
PM7_Energy_Gap_ev	5.941
PM7_Global_Hardness_ev	2.9705
PM7_Global_Softness_ev	0.33664366268305
PM7_Chemical_Potential_ev	-1.4485
PM7_Electronigativity_ev	1.4485
PM7_Back_Donation_Energy_ev	-0.742625
PM7_Electrophilicity_ev	0.3531648291533412
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(cc2c1c(=O)cc(o2)c3ccc(c(c3)O)O)[O-]
Canonical_SMILES	Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
InChI	1/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H/p-1/fC15H9O5/h16h/q-1
InChI_3D	1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
AuxInfo	1/1/N:2,3,1,4,5,6,13,7,9,8,11,15,12,14,10,16,19,17,20,18/F:m/rA:29nCCCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s3d6;s6d8;s4;s5d11;;s7d13;s8s13;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s19;s20;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;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;6.9485,3.0016,0;6.9541,.9939,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;
Duplicates	ChEBI192822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192822.sdf