CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110272_p0 (11105)

Formula C₁₃H₂₁N₃S

MW 251.39

InChIKey KKGUCVMOJNBBFW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

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 2.58

logP 3.0849

PSA 56.4

MR 79.8567

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.35266

PM7_Total_Energy_ev -2614.94228

PM7_Electronic_Energy_ev -18201.37826

PM7_Dipole_Debye 2.81396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 300.92

PM7_COSMO_Volue_cubic_ang 320.76

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.4424457675381825

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

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

Canonical_SMILES CCCCN1CCC=C(C1)c1csc(n1)NC

InChI 1/C13H21N3S/c1-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14-2)15-12/h6,10H,3-5,7-9H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H21N3S/c1-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14-2)15-12/h6,10H,3-5,7-9H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:38cCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;;s9;s11;s12;s2d3;s7s8s13;s3s10;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/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;0,6.0104,0;-2.633,-2.9326,0;0,5.0104,0;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;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.7192,-2.1774,0;

Duplicates CHEMBL110272_p0;CHEMBL1203005_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p0.sdf

Formula	C₁₃H₂₁N₃S
MW	251.39
InChIKey	KKGUCVMOJNBBFW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
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	2.58
logP	3.0849
PSA	56.4
MR	79.8567
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.35266
PM7_Total_Energy_ev	-2614.94228
PM7_Electronic_Energy_ev	-18201.37826
PM7_Dipole_Debye	2.81396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	300.92
PM7_COSMO_Volue_cubic_ang	320.76
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.4424457675381825
OPENEYE_Name	4-[(1~{R})-1-butyl-3,6-dihydro-2~{H}-pyridin-5-yl]-~{N}-methyl-thiazol-2-amine
SMILES	c1c(nc(s1)NC)C2=CCCN(C2)CCCC
Canonical_SMILES	CCCCN1CCC=C(C1)c1csc(n1)NC
InChI	1/C13H21N3S/c1-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14-2)15-12/h6,10H,3-5,7-9H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H21N3S/c1-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14-2)15-12/h6,10H,3-5,7-9H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:38cCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;;s9;s11;s12;s2d3;s7s8s13;s3s10;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/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;0,6.0104,0;-2.633,-2.9326,0;0,5.0104,0;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;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.7192,-2.1774,0;
Duplicates	CHEMBL110272_p0;CHEMBL1203005_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p0.sdf