CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194027_p0 (2536589)

Formula C₁₉H₂₆N₂S

MW 314.49

InChIKey DTAKAGNCXSWAOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.03

PSA 34.72

MR 99.821

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.33366

PM7_Total_Energy_ev -3232.8531

PM7_Electronic_Energy_ev -25975.99049

PM7_Dipole_Debye 2.86358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 358.07

PM7_COSMO_Volue_cubic_ang 417.61

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.3132410821163516

OPENEYE_Name ~{N}-[(1-benzyl-4-piperidyl)methyl]-~{N}-methyl-1-(3-thienyl)methanamine

SMILES c1ccc(cc1)CN2CCC(CC2)CN(C)Cc3ccsc3

Canonical_SMILES CN(Cc1cscc1)CC1CCN(CC1)Cc1ccccc1

InChI 1/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3

InChI_3D 1S/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,11,12,6,13,14,7,19,18,17,8,9,15,10,21,20,22/E:(3,4)(5,6)(7,8)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;;;s11;s12;s11s12;;s9;s10;s15;s13s14s17;s16s18s19;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,4.0104,0;1.0798,-3.9871,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,3.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;.0812,-5.265,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.1397,-4.8352,0;1.1606,-6.0842,0;-.2772,-3.9527,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;.5,3.0104,0;-.5,3.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;

Duplicates CHEMBL5194027_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p0.sdf

Formula	C₁₉H₂₆N₂S
MW	314.49
InChIKey	DTAKAGNCXSWAOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.03
PSA	34.72
MR	99.821
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.33366
PM7_Total_Energy_ev	-3232.8531
PM7_Electronic_Energy_ev	-25975.99049
PM7_Dipole_Debye	2.86358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	358.07
PM7_COSMO_Volue_cubic_ang	417.61
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.3132410821163516
OPENEYE_Name	~{N}-[(1-benzyl-4-piperidyl)methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1ccc(cc1)CN2CCC(CC2)CN(C)Cc3ccsc3
Canonical_SMILES	CN(Cc1cscc1)CC1CCN(CC1)Cc1ccccc1
InChI	1/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3
InChI_3D	1S/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,11,12,6,13,14,7,19,18,17,8,9,15,10,21,20,22/E:(3,4)(5,6)(7,8)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;;;s11;s12;s11s12;;s9;s10;s15;s13s14s17;s16s18s19;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,4.0104,0;1.0798,-3.9871,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,3.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;.0812,-5.265,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.1397,-4.8352,0;1.1606,-6.0842,0;-.2772,-3.9527,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;.5,3.0104,0;-.5,3.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;
Duplicates	CHEMBL5194027_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p0.sdf