CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108682_p0 (9300)

Formula C₁₂H₁₉N₃S

MW 237.36

InChIKey PYYWPVKGPXCJDC-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.6948

PSA 56.4

MR 75.0497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.27953

PM7_Total_Energy_ev -2464.98679

PM7_Electronic_Energy_ev -16663.96989

PM7_Dipole_Debye 2.85373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 280.81

PM7_COSMO_Volue_cubic_ang 299.32

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.4401972560186382

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

SMILES c1c(nc(s1)NC)C2=CCCN(C2)CCC

Canonical_SMILES CCCN1CCC=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)/f/h13H

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)

AuxInfo 1/1/N:9,10,11,6,4,12,8,7,1,5,2,3,15,13,14,16/F:m/rA:35cCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/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;/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;0,5.0104,0;-2.633,-2.9326,0;0,4.0104,0;0,3.0104,0;-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;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.7192,-2.1774,0;

Duplicates CHEMBL108682_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p0.sdf

Formula	C₁₂H₁₉N₃S
MW	237.36
InChIKey	PYYWPVKGPXCJDC-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.6948
PSA	56.4
MR	75.0497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.27953
PM7_Total_Energy_ev	-2464.98679
PM7_Electronic_Energy_ev	-16663.96989
PM7_Dipole_Debye	2.85373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	280.81
PM7_COSMO_Volue_cubic_ang	299.32
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.4401972560186382
OPENEYE_Name	~{N}-methyl-4-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)NC)C2=CCCN(C2)CCC
Canonical_SMILES	CCCN1CCC=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)/f/h13H
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)
AuxInfo	1/1/N:9,10,11,6,4,12,8,7,1,5,2,3,15,13,14,16/F:m/rA:35cCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/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;/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;0,5.0104,0;-2.633,-2.9326,0;0,4.0104,0;0,3.0104,0;-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;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.7192,-2.1774,0;
Duplicates	CHEMBL108682_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108682_p0.sdf