CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111168_p0 (12134)

Formula C₈H₁₅N₃S

MW 185.29

InChIKey IOWMAGKEUMRJAB-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

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 1.09

logP 1.3619

PSA 56.4

MR 53.7027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.03269

PM7_Total_Energy_ev -1919.90739

PM7_Electronic_Energy_ev -10946.74152

PM7_Dipole_Debye 3.72675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 230.53

PM7_COSMO_Volue_cubic_ang 236.26

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.5349388287591803

OPENEYE_Name 5-[2-(dimethylamino)ethyl]-~{N}-methyl-thiazol-2-amine

SMILES c1c(sc(n1)NC)CCN(C)C

Canonical_SMILES CNc1ncc(s1)CCN(C)C

InChI 1/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,10,9,11,12/E:(2,3)/F:m/E:m/rA:27nCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s7;s1d3;s3s4;s5s6s8;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-3.9029,1.2084,0;-3.3683,2.8559,0;-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;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-3.5682,.837,0;-4.2376,1.5799,0;-4.2744,.8737,0;-3.8573,2.7518,0;-2.8793,2.9601,0;-3.4725,3.345,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;2.6357,.9246,0;

Duplicates CHEMBL111168_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p0.sdf

Formula	C₈H₁₅N₃S
MW	185.29
InChIKey	IOWMAGKEUMRJAB-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
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	1.09
logP	1.3619
PSA	56.4
MR	53.7027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.03269
PM7_Total_Energy_ev	-1919.90739
PM7_Electronic_Energy_ev	-10946.74152
PM7_Dipole_Debye	3.72675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	230.53
PM7_COSMO_Volue_cubic_ang	236.26
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.5349388287591803
OPENEYE_Name	5-[2-(dimethylamino)ethyl]-~{N}-methyl-thiazol-2-amine
SMILES	c1c(sc(n1)NC)CCN(C)C
Canonical_SMILES	CNc1ncc(s1)CCN(C)C
InChI	1/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,10,9,11,12/E:(2,3)/F:m/E:m/rA:27nCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s7;s1d3;s3s4;s5s6s8;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-3.9029,1.2084,0;-3.3683,2.8559,0;-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;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-3.5682,.837,0;-4.2376,1.5799,0;-4.2744,.8737,0;-3.8573,2.7518,0;-2.8793,2.9601,0;-3.4725,3.345,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;2.6357,.9246,0;
Duplicates	CHEMBL111168_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p0.sdf