CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02375 (2640)

Formula C₁₅H₁₀O₈

MW 318.24

InChIKey IKMDFBPHZNJCSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.38

logP 1.6936

PSA 151.59

MR 80.058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.42797

PM7_Total_Energy_ev -4338.93274

PM7_Electronic_Energy_ev -28234.43212

PM7_Dipole_Debye 2.57681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 296.62

PM7_COSMO_Volue_cubic_ang 319.64

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.4676523316062178

OPENEYE_Name 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O

InChI 1/C15H10O8/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/h1-4,16-20,22H

InChI_3D 1S/C15H10O8/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/h1-4,16-20,22H

AuxInfo 1/0/N:1,2,4,3,5,10,11,8,9,7,6,12,14,15,13,20,21,18,19,22,16,23,17/E:(1,2)(8,9)(18,19)/rA:33nCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;d14;s7s13;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;

Duplicates DB02375

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02375.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02375.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02375.sdf

Formula	C₁₅H₁₀O₈
MW	318.24
InChIKey	IKMDFBPHZNJCSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.38
logP	1.6936
PSA	151.59
MR	80.058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.42797
PM7_Total_Energy_ev	-4338.93274
PM7_Electronic_Energy_ev	-28234.43212
PM7_Dipole_Debye	2.57681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	296.62
PM7_COSMO_Volue_cubic_ang	319.64
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.4676523316062178
OPENEYE_Name	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
InChI	1/C15H10O8/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/h1-4,16-20,22H
InChI_3D	1S/C15H10O8/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/h1-4,16-20,22H
AuxInfo	1/0/N:1,2,4,3,5,10,11,8,9,7,6,12,14,15,13,20,21,18,19,22,16,23,17/E:(1,2)(8,9)(18,19)/rA:33nCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;d14;s7s13;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;
Duplicates	DB02375
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02375.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02375.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02375.sdf