CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15645 (12561)

Formula C₁₅H₁₂O₈

MW 320.26

InChIKey KJXSIXMJHKAJOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.48

logP 0.8919

PSA 147.68

MR 76.7783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.31246

PM7_Total_Energy_ev -4366.32833

PM7_Electronic_Energy_ev -29173.84273

PM7_Dipole_Debye 2.77967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 299.27

PM7_COSMO_Volue_cubic_ang 327.79

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.213051233337486

OPENEYE_Name (2~{R},3~{R})-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

SMILES c1c(cc(c(c1O)O)O)C2C(C(=O)c3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O

InChI 1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H

InChI_3D 1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1

AuxInfo 1/0/N:1,2,4,3,6,10,11,8,9,7,5,12,13,15,14,20,21,18,19,22,16,23,17/E:(1,2)(8,9)(18,19)/rA:35cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s6;s13s14;d13;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s14;s15;s18;s19;s20;s21;s22;s23;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;5.5207,-.0873,0;

Duplicates DB15645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15645.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15645.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15645.sdf

Formula	C₁₅H₁₂O₈
MW	320.26
InChIKey	KJXSIXMJHKAJOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.48
logP	0.8919
PSA	147.68
MR	76.7783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.31246
PM7_Total_Energy_ev	-4366.32833
PM7_Electronic_Energy_ev	-29173.84273
PM7_Dipole_Debye	2.77967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	299.27
PM7_COSMO_Volue_cubic_ang	327.79
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.213051233337486
OPENEYE_Name	(2~{R},3~{R})-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one
SMILES	c1c(cc(c(c1O)O)O)C2C(C(=O)c3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O
InChI	1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
InChI_3D	1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1
AuxInfo	1/0/N:1,2,4,3,6,10,11,8,9,7,5,12,13,15,14,20,21,18,19,22,16,23,17/E:(1,2)(8,9)(18,19)/rA:35cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s6;s13s14;d13;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s14;s15;s18;s19;s20;s21;s22;s23;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;5.5207,-.0873,0;
Duplicates	DB15645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15645.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15645.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15645.sdf