CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106658_p7 (7043)

Formula C₁₂H₂₀N₃S

MW 238.37

InChIKey DSEWXIWVTCTEJG-WYEOJXPMNA-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 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.3478

PSA 71.59

MR 75.9181

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.74339

PM7_Total_Energy_ev -2472.83643

PM7_Electronic_Energy_ev -16822.83507

PM7_Dipole_Debye 5.30732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.214

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 284.41

PM7_COSMO_Volue_cubic_ang 302.19

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 11.214

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 7.3101

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

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

Canonical_SMILES CCCC[N@H+]1CC(=CCC1)c1csc(n1)N

InChI 1/C12H19N3S/c1-2-3-6-15-7-4-5-10(8-15)11-9-16-12(13)14-11/h5,9H,2-4,6-8H2,1H3,(H2,13,14)/p+1/fC12H20N3S/h15H,13H2/q+1

InChI_3D 1S/C12H19N3S/c1-2-3-6-15-7-4-5-10(8-15)11-9-16-12(13)14-11/h5,9H,2-4,6-8H2,1H3,(H2,13,14)/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;s10;s11;s2d3;s7s8s12;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s14;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;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;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;

Duplicates CHEMBL106658_p7;CHEMBL1203007_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p7.sdf

Formula	C₁₂H₂₀N₃S
MW	238.37
InChIKey	DSEWXIWVTCTEJG-WYEOJXPMNA-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	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.3478
PSA	71.59
MR	75.9181
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.74339
PM7_Total_Energy_ev	-2472.83643
PM7_Electronic_Energy_ev	-16822.83507
PM7_Dipole_Debye	5.30732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.214
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	284.41
PM7_COSMO_Volue_cubic_ang	302.19
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	11.214
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	7.3101
OPENEYE_Name	4-[(1~{R})-1-butyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)CCCC
Canonical_SMILES	CCCC[N@H+]1CC(=CCC1)c1csc(n1)N
InChI	1/C12H19N3S/c1-2-3-6-15-7-4-5-10(8-15)11-9-16-12(13)14-11/h5,9H,2-4,6-8H2,1H3,(H2,13,14)/p+1/fC12H20N3S/h15H,13H2/q+1
InChI_3D	1S/C12H19N3S/c1-2-3-6-15-7-4-5-10(8-15)11-9-16-12(13)14-11/h5,9H,2-4,6-8H2,1H3,(H2,13,14)/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;s10;s11;s2d3;s7s8s12;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s14;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;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;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;
Duplicates	CHEMBL106658_p7;CHEMBL1203007_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p7.sdf