CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189555_p0 (2531644)

Formula C₁₂H₁₅N₃OS

MW 249.33

InChIKey GTJQFQYKLGKWMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.7779

PSA 64.68

MR 75.7865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.21629

PM7_Total_Energy_ev -2704.71617

PM7_Electronic_Energy_ev -17635.58744

PM7_Dipole_Debye 3.66938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 281.62

PM7_COSMO_Volue_cubic_ang 301.68

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.348606191117093

OPENEYE_Name (4-ethylpiperazin-1-yl)-(2-ethynylthiazol-4-yl)methanone

SMILES C#Cc1nc(cs1)C(=O)N2CCN(CC2)CC

Canonical_SMILES CCN1CCN(CC1)C(=O)c1csc(n1)C#C

InChI 1/C12H15N3OS/c1-3-11-13-10(9-17-11)12(16)15-7-5-14(4-2)6-8-15/h1,9H,4-8H2,2H3

InChI_3D 1S/C12H15N3OS/c1-3-11-13-10(9-17-11)12(16)15-7-5-14(4-2)6-8-15/h1,9H,4-8H2,2H3

AuxInfo 1/0/N:1,11,2,12,9,10,7,8,3,5,4,6,13,15,14,16,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:t1;;s2;d3;s5;;;s7;s8;;s11;d4s5;s6s7s8;s9s10s12;d6;s3s4;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:-3.574,-2.1262,0;-2.5795,-2.2307,0;-.1045,-2.992,0;-1.5849,-2.3352,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;-.914,-1.5915,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0819,-3.2046,0;-4.0712,-2.0739,0;.2677,-3.3259,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5189555_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p0.sdf

Formula	C₁₂H₁₅N₃OS
MW	249.33
InChIKey	GTJQFQYKLGKWMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.7779
PSA	64.68
MR	75.7865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.21629
PM7_Total_Energy_ev	-2704.71617
PM7_Electronic_Energy_ev	-17635.58744
PM7_Dipole_Debye	3.66938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	281.62
PM7_COSMO_Volue_cubic_ang	301.68
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.348606191117093
OPENEYE_Name	(4-ethylpiperazin-1-yl)-(2-ethynylthiazol-4-yl)methanone
SMILES	C#Cc1nc(cs1)C(=O)N2CCN(CC2)CC
Canonical_SMILES	CCN1CCN(CC1)C(=O)c1csc(n1)C#C
InChI	1/C12H15N3OS/c1-3-11-13-10(9-17-11)12(16)15-7-5-14(4-2)6-8-15/h1,9H,4-8H2,2H3
InChI_3D	1S/C12H15N3OS/c1-3-11-13-10(9-17-11)12(16)15-7-5-14(4-2)6-8-15/h1,9H,4-8H2,2H3
AuxInfo	1/0/N:1,11,2,12,9,10,7,8,3,5,4,6,13,15,14,16,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:t1;;s2;d3;s5;;;s7;s8;;s11;d4s5;s6s7s8;s9s10s12;d6;s3s4;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:-3.574,-2.1262,0;-2.5795,-2.2307,0;-.1045,-2.992,0;-1.5849,-2.3352,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;-.914,-1.5915,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0819,-3.2046,0;-4.0712,-2.0739,0;.2677,-3.3259,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5189555_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p0.sdf