CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108462_p7 (9055)

Formula C₁₈H₁₉N₂S

MW 295.42

InChIKey JLTOBYGAYFPXPN-PREHUAGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.8261

PSA 45.57

MR 94.1627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.48642

PM7_Total_Energy_ev -3007.70251

PM7_Electronic_Energy_ev -20865.43384

PM7_Dipole_Debye 4.57575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.764

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 344.45

PM7_COSMO_Volue_cubic_ang 368.27

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 11.764

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -7.7915

PM7_Electronigativity_ev 7.7915

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 7.640965670232851

OPENEYE_Name 3-[4-[(1~{R})-4-(2-thienyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]pyridine

SMILES C(#CCC[NH+]1CC=C(CC1)c2cccs2)c3cccnc3

Canonical_SMILES c1ccc(cn1)C#CCC[N@@H+]1CCC(=CC1)c1cccs1

InChI 1/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2/p+1/fC18H19N2S/h20H/q+1

InChI_3D 1S/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2/p+1

AuxInfo 1/1/N:2,17,3,4,1,5,6,12,15,7,18,14,16,9,8,10,13,11,19,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3;;d4;s1s5d8;d6;;s11d12;s12;s13;s15;s2;s17;d7s8;s14s16s18;s9s11;s3;s4;s5;s6;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;7.8574,-6.4984,0;;7.8245,-5.4974,0;-.8675,1.5027,0;.8675,1.5027,0;6.9162,-6.836,0;.8675,.4975,0;6.8629,-5.2171,0;5.5394,-4.1021,0;6.5241,-4.2762,0;5.1988,-3.1563,0;7.1717,-3.5142,0;6.8312,-2.5685,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.843,-2.3847,0;6.2992,-6.0486,0;-1.3001,.2469,0;8.271,-6.7793,0;0,-.5,0;8.2194,-5.1908,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7776,-7.3164,0;5.2172,-4.4844,0;4.7654,-3.4057,0;4.8772,-2.7735,0;7.6058,-3.2661,0;7.4911,-3.899,0;6.8349,-2.0685,0;7.324,-2.4843,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;

Duplicates CHEMBL108462_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p7.sdf

Formula	C₁₈H₁₉N₂S
MW	295.42
InChIKey	JLTOBYGAYFPXPN-PREHUAGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.8261
PSA	45.57
MR	94.1627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.48642
PM7_Total_Energy_ev	-3007.70251
PM7_Electronic_Energy_ev	-20865.43384
PM7_Dipole_Debye	4.57575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.764
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	344.45
PM7_COSMO_Volue_cubic_ang	368.27
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	11.764
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-7.7915
PM7_Electronigativity_ev	7.7915
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	7.640965670232851
OPENEYE_Name	3-[4-[(1~{R})-4-(2-thienyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCC[NH+]1CC=C(CC1)c2cccs2)c3cccnc3
Canonical_SMILES	c1ccc(cn1)C#CCC[N@@H+]1CCC(=CC1)c1cccs1
InChI	1/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2/p+1/fC18H19N2S/h20H/q+1
InChI_3D	1S/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2/p+1
AuxInfo	1/1/N:2,17,3,4,1,5,6,12,15,7,18,14,16,9,8,10,13,11,19,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3;;d4;s1s5d8;d6;;s11d12;s12;s13;s15;s2;s17;d7s8;s14s16s18;s9s11;s3;s4;s5;s6;s7;s8;s9;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;7.8574,-6.4984,0;;7.8245,-5.4974,0;-.8675,1.5027,0;.8675,1.5027,0;6.9162,-6.836,0;.8675,.4975,0;6.8629,-5.2171,0;5.5394,-4.1021,0;6.5241,-4.2762,0;5.1988,-3.1563,0;7.1717,-3.5142,0;6.8312,-2.5685,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.843,-2.3847,0;6.2992,-6.0486,0;-1.3001,.2469,0;8.271,-6.7793,0;0,-.5,0;8.2194,-5.1908,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7776,-7.3164,0;5.2172,-4.4844,0;4.7654,-3.4057,0;4.8772,-2.7735,0;7.6058,-3.2661,0;7.4911,-3.899,0;6.8349,-2.0685,0;7.324,-2.4843,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;
Duplicates	CHEMBL108462_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p7.sdf