CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111394_p7 (12410)

Formula C₉H₁₈N₃S

MW 200.32

InChIKey NYLJOBPQZSCTSZ-XVXOWENHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP -0.1039

PSA 48.81

MR 59.8617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.59564

PM7_Total_Energy_ev -2076.91259

PM7_Electronic_Energy_ev -12769.2863

PM7_Dipole_Debye 14.19621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.82

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 249.29

PM7_COSMO_Volue_cubic_ang 261.25

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 10.82

PM7_Energy_Gap_ev 6.879

PM7_Global_Hardness_ev 3.4395

PM7_Global_Softness_ev 0.2907399331298154

PM7_Chemical_Potential_ev -7.3805

PM7_Electronigativity_ev 7.3805

PM7_Back_Donation_Energy_ev -0.859875

PM7_Electrophilicity_ev 7.918560873673499

OPENEYE_Name 2-[2-(dimethylamino)thiazol-5-yl]ethyl-dimethyl-ammonium

SMILES c1c(sc(n1)N(C)C)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1cnc(s1)N(C)C)C

InChI 1/C9H17N3S/c1-11(2)6-5-8-7-10-9(13-8)12(3)4/h7H,5-6H2,1-4H3/p+1/fC9H18N3S/h11H/q+1

InChI_3D 1S/C9H17N3S/c1-11(2)6-5-8-7-10-9(13-8)12(3)4/h7H,5-6H2,1-4H3/p+1

AuxInfo 1/1/N:6,7,4,5,8,9,1,2,3,10,12,11,13/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s8;s1d3;s3s4s5;s6s7s9;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;2.4738,2.2375,0;-3.4687,.9267,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;-3.16,1.8779,0;.5007,1.5426,0;-.2944,-.4041,0;2.6718,.2184,0;3.3419,.9607,0;3.378,.2545,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;-2.9931,.7724,0;-3.9443,1.081,0;-3.623,.4511,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;

Duplicates CHEMBL111394_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p7.sdf

Formula	C₉H₁₈N₃S
MW	200.32
InChIKey	NYLJOBPQZSCTSZ-XVXOWENHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	-0.1039
PSA	48.81
MR	59.8617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.59564
PM7_Total_Energy_ev	-2076.91259
PM7_Electronic_Energy_ev	-12769.2863
PM7_Dipole_Debye	14.19621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.82
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	249.29
PM7_COSMO_Volue_cubic_ang	261.25
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	10.82
PM7_Energy_Gap_ev	6.879
PM7_Global_Hardness_ev	3.4395
PM7_Global_Softness_ev	0.2907399331298154
PM7_Chemical_Potential_ev	-7.3805
PM7_Electronigativity_ev	7.3805
PM7_Back_Donation_Energy_ev	-0.859875
PM7_Electrophilicity_ev	7.918560873673499
OPENEYE_Name	2-[2-(dimethylamino)thiazol-5-yl]ethyl-dimethyl-ammonium
SMILES	c1c(sc(n1)N(C)C)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1cnc(s1)N(C)C)C
InChI	1/C9H17N3S/c1-11(2)6-5-8-7-10-9(13-8)12(3)4/h7H,5-6H2,1-4H3/p+1/fC9H18N3S/h11H/q+1
InChI_3D	1S/C9H17N3S/c1-11(2)6-5-8-7-10-9(13-8)12(3)4/h7H,5-6H2,1-4H3/p+1
AuxInfo	1/1/N:6,7,4,5,8,9,1,2,3,10,12,11,13/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s8;s1d3;s3s4s5;s6s7s9;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;2.4738,2.2375,0;-3.4687,.9267,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;-3.16,1.8779,0;.5007,1.5426,0;-.2944,-.4041,0;2.6718,.2184,0;3.3419,.9607,0;3.378,.2545,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;-2.9931,.7724,0;-3.9443,1.081,0;-3.623,.4511,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;
Duplicates	CHEMBL111394_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p7.sdf