CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09180_p0 (8817)

Formula C₂₀H₂₆N₂OS

MW 342.5

InChIKey YMRFZDHYDKZXPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.1361

PSA 51.79

MR 106.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.2196

PM7_Total_Energy_ev -3651.69958

PM7_Electronic_Energy_ev -29617.306

PM7_Dipole_Debye 4.64816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 379.78

PM7_COSMO_Volue_cubic_ang 434.65

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.3681535517818704

OPENEYE_Name ~{N}-phenyl-~{N}-[1-[2-(2-thienyl)ethyl]-4-piperidyl]propanamide

SMILES c1ccc(cc1)N(C(=O)CC)C2CCN(CC2)CCc3cccs3

Canonical_SMILES CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1cccs1

InChI 1/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3

InChI_3D 1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3

AuxInfo 1/0/N:17,19,1,2,3,4,5,6,7,12,13,18,14,15,20,8,9,16,10,11,21,22,23,24/E:(4,5)(7,8)(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s10;s11s17;s18;s14s15s20;s9s11s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.5015,6.5528,0;-.4655,-3.165,0;1.1642,-3.76,0;-.8097,5.5999,0;.4984,6.5516,0;.5235,-2.9855,0;0,5.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;.8121,5.6017,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.7955,6.9573,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.2852,5.4453,0;.7915,6.9567,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09180_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p0.sdf

Formula	C₂₀H₂₆N₂OS
MW	342.5
InChIKey	YMRFZDHYDKZXPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.1361
PSA	51.79
MR	106.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.2196
PM7_Total_Energy_ev	-3651.69958
PM7_Electronic_Energy_ev	-29617.306
PM7_Dipole_Debye	4.64816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	379.78
PM7_COSMO_Volue_cubic_ang	434.65
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.3681535517818704
OPENEYE_Name	~{N}-phenyl-~{N}-[1-[2-(2-thienyl)ethyl]-4-piperidyl]propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CCN(CC2)CCc3cccs3
Canonical_SMILES	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1cccs1
InChI	1/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3
InChI_3D	1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3
AuxInfo	1/0/N:17,19,1,2,3,4,5,6,7,12,13,18,14,15,20,8,9,16,10,11,21,22,23,24/E:(4,5)(7,8)(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s10;s11s17;s18;s14s15s20;s9s11s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.5015,6.5528,0;-.4655,-3.165,0;1.1642,-3.76,0;-.8097,5.5999,0;.4984,6.5516,0;.5235,-2.9855,0;0,5.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;.8121,5.6017,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.7955,6.9573,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.2852,5.4453,0;.7915,6.9567,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09180_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p0.sdf