CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110272_p7 (11106)

Formula C₁₃H₂₂N₃S

MW 252.4

InChIKey KKGUCVMOJNBBFW-QHWLUXNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

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 2.58

logP 3.2991

PSA 57.6

MR 80.8194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.01975

PM7_Total_Energy_ev -2622.59383

PM7_Electronic_Energy_ev -18581.17952

PM7_Dipole_Debye 6.30007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.945

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 302.98

PM7_COSMO_Volue_cubic_ang 324.91

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 10.945

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -7.262

PM7_Electronigativity_ev 7.262

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 7.159468368178116

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

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

Canonical_SMILES CCCC[N@@H+]1CCC=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)/p+1/fC13H22N3S/h14,16H/q+1

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)/p+1

AuxInfo 1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:39cCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.0604,5.6431,0;-2.633,-2.9326,0;-2.4161,4.8783,0;-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;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;-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;-3.7192,-2.1774,0;.3221,2.3928,0;

Duplicates CHEMBL110272_p7;CHEMBL1203005_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p7.sdf

Formula	C₁₃H₂₂N₃S
MW	252.4
InChIKey	KKGUCVMOJNBBFW-QHWLUXNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
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	2.58
logP	3.2991
PSA	57.6
MR	80.8194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.01975
PM7_Total_Energy_ev	-2622.59383
PM7_Electronic_Energy_ev	-18581.17952
PM7_Dipole_Debye	6.30007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.945
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	302.98
PM7_COSMO_Volue_cubic_ang	324.91
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	10.945
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-7.262
PM7_Electronigativity_ev	7.262
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	7.159468368178116
OPENEYE_Name	4-[(1~{R})-1-butyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-~{N}-methyl-thiazol-2-amine
SMILES	c1c(nc(s1)NC)C2=CCC[NH+](C2)CCCC
Canonical_SMILES	CCCC[N@@H+]1CCC=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)/p+1/fC13H22N3S/h14,16H/q+1
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)/p+1
AuxInfo	1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:39cCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.0604,5.6431,0;-2.633,-2.9326,0;-2.4161,4.8783,0;-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;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.229,-2.6381,0;-3.0371,-3.2271,0;-2.3386,-3.3367,0;-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;-3.7192,-2.1774,0;.3221,2.3928,0;
Duplicates	CHEMBL110272_p7;CHEMBL1203005_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110272_p7.sdf