CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08085 (7632)

Formula C₁₅H₂₀O

MW 216.32

InChIKey IINHTEWASPUCMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.1781

PSA 17.07

MR 69.9705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.24818

PM7_Total_Energy_ev -2407.58447

PM7_Electronic_Energy_ev -15178.54317

PM7_Dipole_Debye 3.21744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 292.16

PM7_COSMO_Volue_cubic_ang 306.36

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.9131314229249012

OPENEYE_Name 1-(4-hexylphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C(=O)C=C)CCCCCC

Canonical_SMILES CCCCCCc1ccc(cc1)C(=O)C=C

InChI 1/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3

InChI_3D 1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3

AuxInfo 1/0/N:10,7,12,8,14,15,13,11,3,4,1,2,6,5,9,16/E:(9,10)(11,12)/rA:36nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5s8;;s6;s10;s11;s12;s13s14;d9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;0,-1,0;-5,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;-3,3.0104,0;-2,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-2.75,0;.433,-2.75,0;1.299,-1.25,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-4,3.5104,0;-4,2.5104,0;-1,2.5104,0;-1,3.5104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;

Duplicates DB08085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08085.sdf

Formula	C₁₅H₂₀O
MW	216.32
InChIKey	IINHTEWASPUCMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.1781
PSA	17.07
MR	69.9705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.24818
PM7_Total_Energy_ev	-2407.58447
PM7_Electronic_Energy_ev	-15178.54317
PM7_Dipole_Debye	3.21744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	292.16
PM7_COSMO_Volue_cubic_ang	306.36
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.9131314229249012
OPENEYE_Name	1-(4-hexylphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=C)CCCCCC
Canonical_SMILES	CCCCCCc1ccc(cc1)C(=O)C=C
InChI	1/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
InChI_3D	1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
AuxInfo	1/0/N:10,7,12,8,14,15,13,11,3,4,1,2,6,5,9,16/E:(9,10)(11,12)/rA:36nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5s8;;s6;s10;s11;s12;s13s14;d9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;0,-1,0;-5,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;-3,3.0104,0;-2,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-2.75,0;.433,-2.75,0;1.299,-1.25,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-4,3.5104,0;-4,2.5104,0;-1,2.5104,0;-1,3.5104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;
Duplicates	DB08085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08085.sdf