CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106658_p0 (7042)

Formula C₁₂H₁₉N₃S

MW 237.36

InChIKey DSEWXIWVTCTEJG-DLGLGFIGNA-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 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.1336

PSA 70.39

MR 74.9554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.57309

PM7_Total_Energy_ev -2465.20605

PM7_Electronic_Energy_ev -16460.72819

PM7_Dipole_Debye 2.42371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 282.16

PM7_COSMO_Volue_cubic_ang 298.31

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.5688552395593134

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

SMILES c1c(nc(s1)N)C2=CCCN(C2)CCCC

Canonical_SMILES CCCCN1CC(=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)/f/h13H2

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)

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;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;/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;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;-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;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;

Duplicates CHEMBL106658_p0;CHEMBL1203007_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p0.sdf

Formula	C₁₂H₁₉N₃S
MW	237.36
InChIKey	DSEWXIWVTCTEJG-DLGLGFIGNA-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	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.1336
PSA	70.39
MR	74.9554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.57309
PM7_Total_Energy_ev	-2465.20605
PM7_Electronic_Energy_ev	-16460.72819
PM7_Dipole_Debye	2.42371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	282.16
PM7_COSMO_Volue_cubic_ang	298.31
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.5688552395593134
OPENEYE_Name	4-[(1~{R})-1-butyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCCN(C2)CCCC
Canonical_SMILES	CCCCN1CC(=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)/f/h13H2
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)
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;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;/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;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;-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;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;
Duplicates	CHEMBL106658_p0;CHEMBL1203007_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106658_p0.sdf