CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14008 (11755)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey IHFBPDAQLQOCBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.13

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.48186

PM7_Total_Energy_ev -3897.86517

PM7_Electronic_Energy_ev -25580.73437

PM7_Dipole_Debye 6.51096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 298.78

PM7_COSMO_Volue_cubic_ang 324.45

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 3.2654484973339795

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)O)O

Canonical_SMILES COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:16,1,2,3,4,13,5,6,9,15,10,14,8,7,11,12,19,17,20,21,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;d15;s8s14;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB14008

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14008.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14008.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14008.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	IHFBPDAQLQOCBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.13
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.48186
PM7_Total_Energy_ev	-3897.86517
PM7_Electronic_Energy_ev	-25580.73437
PM7_Dipole_Debye	6.51096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	298.78
PM7_COSMO_Volue_cubic_ang	324.45
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	3.2654484973339795
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)O)O
Canonical_SMILES	COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	1/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
AuxInfo	1/0/N:16,1,2,3,4,13,5,6,9,15,10,14,8,7,11,12,19,17,20,21,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;d15;s8s14;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB14008
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14008.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14008.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14008.sdf