CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111394_p0 (12409)

Formula C₉H₁₇N₃S

MW 199.31

InChIKey NYLJOBPQZSCTSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.3132

PSA 47.61

MR 58.604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.06549

PM7_Total_Energy_ev -2069.68285

PM7_Electronic_Energy_ev -12493.51478

PM7_Dipole_Debye 4.09814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 246.65

PM7_COSMO_Volue_cubic_ang 257.69

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.3345058124431746

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

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

Canonical_SMILES CN(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

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

AuxInfo 1/0/N:6,7,4,5,8,9,1,2,3,10,12,11,13/E:(1,2)(3,4)/rA:30nCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/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;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;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;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;-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;

Duplicates CHEMBL111394_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p0.sdf

Formula	C₉H₁₇N₃S
MW	199.31
InChIKey	NYLJOBPQZSCTSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.3132
PSA	47.61
MR	58.604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.06549
PM7_Total_Energy_ev	-2069.68285
PM7_Electronic_Energy_ev	-12493.51478
PM7_Dipole_Debye	4.09814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	246.65
PM7_COSMO_Volue_cubic_ang	257.69
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.3345058124431746
OPENEYE_Name	5-[2-(dimethylamino)ethyl]-~{N},~{N}-dimethyl-thiazol-2-amine
SMILES	c1c(sc(n1)N(C)C)CCN(C)C
Canonical_SMILES	CN(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
InChI_3D	1S/C9H17N3S/c1-11(2)6-5-8-7-10-9(13-8)12(3)4/h7H,5-6H2,1-4H3
AuxInfo	1/0/N:6,7,4,5,8,9,1,2,3,10,12,11,13/E:(1,2)(3,4)/rA:30nCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/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;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;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;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;-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;
Duplicates	CHEMBL111394_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111394_p0.sdf