CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03285 (3561)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey DXDRHHKMWQZJHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.6995

PSA 77.76

MR 72.3175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.54547

PM7_Total_Energy_ev -3185.00677

PM7_Electronic_Energy_ev -19019.52304

PM7_Dipole_Debye 2.43926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 281.18

PM7_COSMO_Volue_cubic_ang 295.45

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.263908415248142

OPENEYE_Name (~{E})-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O

InChI 1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H

InChI_3D 1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

AuxInfo 1/0/N:1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,17,18,16,19/E:(1,2)(4,5)/rA:31nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.9948,0;2.604,-4.5,0;;1.7321,-3,0;0,2.0104,0;3.473,-3.9948,0;1.7291,-4.0051,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;4.3412,-4.491,0;.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,-2.7435,0;2.6069,-5,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;4.3434,-4.991,0;.4308,-4.259,0;

Duplicates DB03285

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03285.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03285.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03285.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	DXDRHHKMWQZJHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.6995
PSA	77.76
MR	72.3175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.54547
PM7_Total_Energy_ev	-3185.00677
PM7_Electronic_Energy_ev	-19019.52304
PM7_Dipole_Debye	2.43926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	281.18
PM7_COSMO_Volue_cubic_ang	295.45
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.263908415248142
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O
InChI	1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H
InChI_3D	1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
AuxInfo	1/0/N:1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,17,18,16,19/E:(1,2)(4,5)/rA:31nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.9948,0;2.604,-4.5,0;;1.7321,-3,0;0,2.0104,0;3.473,-3.9948,0;1.7291,-4.0051,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;4.3412,-4.491,0;.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,-2.7435,0;2.6069,-5,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;4.3434,-4.991,0;.4308,-4.259,0;
Duplicates	DB03285
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03285.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03285.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03285.sdf