CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189555_p7 (2531645)

Formula C₁₂H₁₆N₃OS

MW 250.34

InChIKey GTJQFQYKLGKWMX-OOPUGPAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.9921

PSA 65.88

MR 76.7492

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.57011

PM7_Total_Energy_ev -2712.0373

PM7_Electronic_Energy_ev -17992.02835

PM7_Dipole_Debye 13.3084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.094

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 283.31

PM7_COSMO_Volue_cubic_ang 305.36

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 12.094

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -7.9675

PM7_Electronigativity_ev 7.9675

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 7.691876438870714

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

SMILES C#Cc1nc(cs1)C(=O)N2CC[NH+](CC2)CC

Canonical_SMILES CC[NH+]1CCN(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/p+1/fC12H16N3OS/h14H/q+1

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/p+1

AuxInfo 1/1/N:1,11,2,12,9,10,7,8,3,5,4,6,13,15,14,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHH/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;s15;/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;-.9043,3.6158,0;-.2601,2.851,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5189555_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p7.sdf

Formula	C₁₂H₁₆N₃OS
MW	250.34
InChIKey	GTJQFQYKLGKWMX-OOPUGPAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.9921
PSA	65.88
MR	76.7492
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.57011
PM7_Total_Energy_ev	-2712.0373
PM7_Electronic_Energy_ev	-17992.02835
PM7_Dipole_Debye	13.3084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.094
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	283.31
PM7_COSMO_Volue_cubic_ang	305.36
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	12.094
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-7.9675
PM7_Electronigativity_ev	7.9675
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	7.691876438870714
OPENEYE_Name	(4-ethylpiperazin-4-ium-1-yl)-(2-ethynylthiazol-4-yl)methanone
SMILES	C#Cc1nc(cs1)C(=O)N2CC[NH+](CC2)CC
Canonical_SMILES	CC[NH+]1CCN(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/p+1/fC12H16N3OS/h14H/q+1
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/p+1
AuxInfo	1/1/N:1,11,2,12,9,10,7,8,3,5,4,6,13,15,14,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHH/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;s15;/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;-.9043,3.6158,0;-.2601,2.851,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5189555_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189555_p7.sdf