CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192774 (106319)

Formula C₁₅H₉O₆

MW 285.23

InChIKey ARYCMKPCDNHQCL-MMAKXOAKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 2.2824

PSA 111.13

MR 76.012

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.54391

PM7_Total_Energy_ev -3736.61222

PM7_Electronic_Energy_ev -23256.83532

PM7_Dipole_Debye 14.58792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.308

PM7_LUMO_Energy_ev 1.562

PM7_COSMO_Area_square_ang 279.82

PM7_COSMO_Volue_cubic_ang 301.35

PM7_Electron_Affinity_ev -1.562

PM7_Ionization_Energy_ev 4.308

PM7_Energy_Gap_ev 5.87

PM7_Global_Hardness_ev 2.935

PM7_Global_Softness_ev 0.34071550255536626

PM7_Chemical_Potential_ev -1.373

PM7_Electronigativity_ev 1.373

PM7_Back_Donation_Energy_ev -0.73375

PM7_Electrophilicity_ev 0.3211463373083475

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-chromen-7-olate

SMILES c1cc(c(c2c1c(=O)cc(o2)c3ccc(c(c3)O)O)O)[O-]

Canonical_SMILES Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O

InChI 1/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H/p-1/fC15H9O6/h17h/q-1

InChI_3D 1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H

AuxInfo 1/1/N:2,1,4,3,5,13,6,7,10,8,15,11,14,12,9,19,16,17,20,21,18/F:m/rA:30nCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:;d1;d2;;s2d5;s1;s3;d7;s4;s5d10;d8s9;;s6d13;s7s13;s8;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s13;s19;s20;s21;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;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;.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;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;.4345,2.7636,0;

Duplicates ChEBI192774

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192774.sdf

Formula	C₁₅H₉O₆
MW	285.23
InChIKey	ARYCMKPCDNHQCL-MMAKXOAKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	2.2824
PSA	111.13
MR	76.012
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.54391
PM7_Total_Energy_ev	-3736.61222
PM7_Electronic_Energy_ev	-23256.83532
PM7_Dipole_Debye	14.58792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.308
PM7_LUMO_Energy_ev	1.562
PM7_COSMO_Area_square_ang	279.82
PM7_COSMO_Volue_cubic_ang	301.35
PM7_Electron_Affinity_ev	-1.562
PM7_Ionization_Energy_ev	4.308
PM7_Energy_Gap_ev	5.87
PM7_Global_Hardness_ev	2.935
PM7_Global_Softness_ev	0.34071550255536626
PM7_Chemical_Potential_ev	-1.373
PM7_Electronigativity_ev	1.373
PM7_Back_Donation_Energy_ev	-0.73375
PM7_Electrophilicity_ev	0.3211463373083475
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-chromen-7-olate
SMILES	c1cc(c(c2c1c(=O)cc(o2)c3ccc(c(c3)O)O)O)[O-]
Canonical_SMILES	Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O
InChI	1/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H/p-1/fC15H9O6/h17h/q-1
InChI_3D	1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
AuxInfo	1/1/N:2,1,4,3,5,13,6,7,10,8,15,11,14,12,9,19,16,17,20,21,18/F:m/rA:30nCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:;d1;d2;;s2d5;s1;s3;d7;s4;s5d10;d8s9;;s6d13;s7s13;s8;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s13;s19;s20;s21;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;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;.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;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;.4345,2.7636,0;
Duplicates	ChEBI192774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192774.sdf