CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07810 (7298)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey VGEREEWJJVICBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 2.3245

PSA 97.99

MR 74.0225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.34475

PM7_Total_Energy_ev -3508.21431

PM7_Electronic_Energy_ev -22102.65181

PM7_Dipole_Debye 5.2684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 291.54

PM7_COSMO_Volue_cubic_ang 311.79

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.818665834605897

OPENEYE_Name 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O

InChI 1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

InChI_3D 1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

AuxInfo 1/0/N:1,2,14,3,4,15,5,6,8,9,10,13,11,12,7,17,18,16,19,20/E:(1,2)(4,5)(7,8)(13,14)(19,20)/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;s8;s13s14;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-5.0053,0;-2.601,-3.5051,0;-.866,-3.5,0;;0,2.0104,0;-2.5981,-4.5103,0;-.8631,-4.5052,0;-1.735,-2.9949,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;0,3.0104,0;-3.4619,-5.0141,0;.0037,-5.0039,0;-1.738,-1.9949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-5.5053,0;-3.0355,-3.2577,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-3.4597,-5.5141,0;.4364,-4.7532,0;-2.1717,-1.7461,0;

Duplicates DB07810

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07810.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07810.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07810.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	VGEREEWJJVICBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	2.3245
PSA	97.99
MR	74.0225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.34475
PM7_Total_Energy_ev	-3508.21431
PM7_Electronic_Energy_ev	-22102.65181
PM7_Dipole_Debye	5.2684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	291.54
PM7_COSMO_Volue_cubic_ang	311.79
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.818665834605897
OPENEYE_Name	3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O
InChI	1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
InChI_3D	1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
AuxInfo	1/0/N:1,2,14,3,4,15,5,6,8,9,10,13,11,12,7,17,18,16,19,20/E:(1,2)(4,5)(7,8)(13,14)(19,20)/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;s8;s13s14;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-5.0053,0;-2.601,-3.5051,0;-.866,-3.5,0;;0,2.0104,0;-2.5981,-4.5103,0;-.8631,-4.5052,0;-1.735,-2.9949,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;0,3.0104,0;-3.4619,-5.0141,0;.0037,-5.0039,0;-1.738,-1.9949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-5.5053,0;-3.0355,-3.2577,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-3.4597,-5.5141,0;.4364,-4.7532,0;-2.1717,-1.7461,0;
Duplicates	DB07810
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07810.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07810.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07810.sdf