CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9429 (4292)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey OBBCRPUNCUPUOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.64213

PM7_Total_Energy_ev -3897.77875

PM7_Electronic_Energy_ev -25718.16429

PM7_Dipole_Debye 4.55881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 296.02

PM7_COSMO_Volue_cubic_ang 324.19

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.0933585763084057

OPENEYE_Name 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one

SMILES c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)O)O

Canonical_SMILES COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O

InChI 1/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

InChI_3D 1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,13,6,9,14,10,8,7,15,11,12,19,20,17,21,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;d15;s8s13;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3775,-1.7692,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI9429

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9429.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	OBBCRPUNCUPUOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.64213
PM7_Total_Energy_ev	-3897.77875
PM7_Electronic_Energy_ev	-25718.16429
PM7_Dipole_Debye	4.55881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	296.02
PM7_COSMO_Volue_cubic_ang	324.19
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.0933585763084057
OPENEYE_Name	5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)O)O
Canonical_SMILES	COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O
InChI	1/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,13,6,9,14,10,8,7,15,11,12,19,20,17,21,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;d15;s8s13;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3775,-1.7692,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI9429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9429.sdf