CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108682_p7 (9301)

Formula C₁₂H₂₀N₃S

MW 238.37

InChIKey PYYWPVKGPXCJDC-NTIXPBHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.909

PSA 57.6

MR 76.0124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.33308

PM7_Total_Energy_ev -2472.62224

PM7_Electronic_Energy_ev -17024.81171

PM7_Dipole_Debye 7.94414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 283.06

PM7_COSMO_Volue_cubic_ang 303.9

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -7.2755

PM7_Electronigativity_ev 7.2755

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 7.19099310555631

OPENEYE_Name ~{N}-methyl-4-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine

SMILES c1c(nc(s1)NC)C2=CCC[NH+](C2)CCC

Canonical_SMILES CCC[N@@H+]1CCC=C(C1)c1csc(n1)NC

InChI 1/C12H19N3S/c1-3-6-15-7-4-5-10(8-15)11-9-16-12(13-2)14-11/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)/p+1/fC12H20N3S/h13,15H/q+1

InChI_3D 1S/C12H19N3S/c1-3-6-15-7-4-5-10(8-15)11-9-16-12(13-2)14-11/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)/p+1

AuxInfo 1/1/N:9,10,11,6,4,12,8,7,1,5,2,3,15,13,14,16/F:m/rA:36cCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;;s9;s11;s2d3;s7s8s12;s3s10;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s14;/rC:-2.6475,.4005,0;-1.7328,-.0038,0;-2.8166,-1.2103,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4161,4.8783,0;-2.633,-2.9326,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8374,-.9997,0;0,2.0104,0;-3.222,-2.1244,0;-3.3192,-.3407,0;-2.7513,.8896,0;0,-.5,0;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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.7192,-2.1774,0;.3221,2.3928,0;

Duplicates CHEMBL108682_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p7.sdf

Formula	C₁₂H₂₀N₃S
MW	238.37
InChIKey	PYYWPVKGPXCJDC-NTIXPBHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.909
PSA	57.6
MR	76.0124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.33308
PM7_Total_Energy_ev	-2472.62224
PM7_Electronic_Energy_ev	-17024.81171
PM7_Dipole_Debye	7.94414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	283.06
PM7_COSMO_Volue_cubic_ang	303.9
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-7.2755
PM7_Electronigativity_ev	7.2755
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	7.19099310555631
OPENEYE_Name	~{N}-methyl-4-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)NC)C2=CCC[NH+](C2)CCC
Canonical_SMILES	CCC[N@@H+]1CCC=C(C1)c1csc(n1)NC
InChI	1/C12H19N3S/c1-3-6-15-7-4-5-10(8-15)11-9-16-12(13-2)14-11/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)/p+1/fC12H20N3S/h13,15H/q+1
InChI_3D	1S/C12H19N3S/c1-3-6-15-7-4-5-10(8-15)11-9-16-12(13-2)14-11/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)/p+1
AuxInfo	1/1/N:9,10,11,6,4,12,8,7,1,5,2,3,15,13,14,16/F:m/rA:36cCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;;s9;s11;s2d3;s7s8s12;s3s10;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s14;/rC:-2.6475,.4005,0;-1.7328,-.0038,0;-2.8166,-1.2103,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4161,4.8783,0;-2.633,-2.9326,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8374,-.9997,0;0,2.0104,0;-3.222,-2.1244,0;-3.3192,-.3407,0;-2.7513,.8896,0;0,-.5,0;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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.7192,-2.1774,0;.3221,2.3928,0;
Duplicates	CHEMBL108682_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p7.sdf