CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108462_p0 (9054)

Formula C₁₈H₁₈N₂S

MW 294.41

InChIKey JLTOBYGAYFPXPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.6119

PSA 44.37

MR 93.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.09723

PM7_Total_Energy_ev -3000.42711

PM7_Electronic_Energy_ev -20491.82427

PM7_Dipole_Debye 3.8897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 342.22

PM7_COSMO_Volue_cubic_ang 364.13

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.686395400048936

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

SMILES C(#CCCN1CC=C(CC1)c2cccs2)c3cccnc3

Canonical_SMILES c1ccc(cn1)C#CCCN1CCC(=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

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

AuxInfo 1/0/N:2,17,3,4,1,5,6,12,15,7,18,14,16,9,8,10,13,11,19,20,21/rA:39cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/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;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;9.385,-3.8569,0;;8.7149,-3.1126,0;-.8675,1.5027,0;.8675,1.5027,0;8.8827,-4.7216,0;.8675,.4975,0;7.7989,-3.5178,0;6.0683,-3.5178,0;6.9336,-3.0165,0;5.1985,-3.0139,0;6.9379,-2.0165,0;6.0681,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.194,-2.0088,0;7.9035,-4.5169,0;-1.3001,.2469,0;9.8823,-3.8053,0;0,-.5,0;8.8194,-2.6237,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0862,-5.1783,0;6.0683,-4.0178,0;5.0277,-3.4838,0;4.7059,-2.9283,0;7.1101,-1.547,0;7.4301,-2.105,0;5.7488,-1.1279,0;6.3908,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;

Duplicates CHEMBL108462_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p0.sdf

Formula	C₁₈H₁₈N₂S
MW	294.41
InChIKey	JLTOBYGAYFPXPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.6119
PSA	44.37
MR	93.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.09723
PM7_Total_Energy_ev	-3000.42711
PM7_Electronic_Energy_ev	-20491.82427
PM7_Dipole_Debye	3.8897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	342.22
PM7_COSMO_Volue_cubic_ang	364.13
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.686395400048936
OPENEYE_Name	3-[4-[(1~{R})-4-(2-thienyl)-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCCN1CC=C(CC1)c2cccs2)c3cccnc3
Canonical_SMILES	c1ccc(cn1)C#CCCN1CCC(=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
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
AuxInfo	1/0/N:2,17,3,4,1,5,6,12,15,7,18,14,16,9,8,10,13,11,19,20,21/rA:39cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/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;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;9.385,-3.8569,0;;8.7149,-3.1126,0;-.8675,1.5027,0;.8675,1.5027,0;8.8827,-4.7216,0;.8675,.4975,0;7.7989,-3.5178,0;6.0683,-3.5178,0;6.9336,-3.0165,0;5.1985,-3.0139,0;6.9379,-2.0165,0;6.0681,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.194,-2.0088,0;7.9035,-4.5169,0;-1.3001,.2469,0;9.8823,-3.8053,0;0,-.5,0;8.8194,-2.6237,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0862,-5.1783,0;6.0683,-4.0178,0;5.0277,-3.4838,0;4.7059,-2.9283,0;7.1101,-1.547,0;7.4301,-2.105,0;5.7488,-1.1279,0;6.3908,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;
Duplicates	CHEMBL108462_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108462_p0.sdf