CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103316_p0_t0 (3424)

Formula C₁₃H₁₅N₃S₂

MW 277.4

InChIKey GNIVISADJSXJMQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.2349

PSA 95.53

MR 81.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.30623

PM7_Total_Energy_ev -2710.19884

PM7_Electronic_Energy_ev -18822.25703

PM7_Dipole_Debye 2.96572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 290.07

PM7_COSMO_Volue_cubic_ang 336.71

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.039400336091003

OPENEYE_Name 1-methyl-1-(2-phenylethyl)-3-thiazol-2-yl-isothiourea

SMILES c1ccc(cc1)CCN(C(=Nc2nccs2)S)C

Canonical_SMILES S/C(=N/c1nccs1)/N(CCc1ccccc1)C

InChI 1/C13H15N3S2/c1-16(9-7-11-5-3-2-4-6-11)13(17)15-12-14-8-10-18-12/h2-6,8,10H,7,9H2,1H3,(H,14,15,17)/f/h17H

InChI_3D 1S/C13H15N3S2/c1-16(9-7-11-5-3-2-4-6-11)13(17)15-12-14-8-10-18-12/h2-6,8,10H,7,9H2,1H3,(H,14,15,17)

AuxInfo 1/1/N:11,1,2,3,4,5,12,6,13,7,8,9,10,14,15,16,18,17/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;;s8;s12;s6d9;s9w10;s10s11s13;s7s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;s18;/rC:4.4735,7.4448,0;3.5211,7.1398,0;5.2177,6.7768,0;3.3108,6.1568,0;5.0074,5.7939,0;;-.3065,.9519,0;4.0529,5.4789,0;1.3131,.9519,0;2.4738,2.2375,0;4.1675,1.8752,0;3.8437,4.501,0;3.6345,3.5232,0;1.0014,0,0;2.2646,1.2597,0;3.4252,2.5453,0;.5007,1.5426,0;1.7315,2.9076,0;4.5781,7.9337,0;3.1504,7.4754,0;5.6932,6.9314,0;2.8346,6.0044,0;5.3795,5.4599,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8324,1.504,0;4.5026,2.2463,0;4.5386,1.5401,0;3.3547,4.6056,0;4.3326,4.3964,0;3.1455,3.6278,0;4.1234,3.4185,0;1.2558,2.7538,0;

Duplicates CHEMBL103316_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103316_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103316_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103316_p0_t0.sdf

Formula	C₁₃H₁₅N₃S₂
MW	277.4
InChIKey	GNIVISADJSXJMQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.2349
PSA	95.53
MR	81.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.30623
PM7_Total_Energy_ev	-2710.19884
PM7_Electronic_Energy_ev	-18822.25703
PM7_Dipole_Debye	2.96572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	290.07
PM7_COSMO_Volue_cubic_ang	336.71
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.039400336091003
OPENEYE_Name	1-methyl-1-(2-phenylethyl)-3-thiazol-2-yl-isothiourea
SMILES	c1ccc(cc1)CCN(C(=Nc2nccs2)S)C
Canonical_SMILES	S/C(=N/c1nccs1)/N(CCc1ccccc1)C
InChI	1/C13H15N3S2/c1-16(9-7-11-5-3-2-4-6-11)13(17)15-12-14-8-10-18-12/h2-6,8,10H,7,9H2,1H3,(H,14,15,17)/f/h17H
InChI_3D	1S/C13H15N3S2/c1-16(9-7-11-5-3-2-4-6-11)13(17)15-12-14-8-10-18-12/h2-6,8,10H,7,9H2,1H3,(H,14,15,17)
AuxInfo	1/1/N:11,1,2,3,4,5,12,6,13,7,8,9,10,14,15,16,18,17/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;;s8;s12;s6d9;s9w10;s10s11s13;s7s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;s18;/rC:4.4735,7.4448,0;3.5211,7.1398,0;5.2177,6.7768,0;3.3108,6.1568,0;5.0074,5.7939,0;;-.3065,.9519,0;4.0529,5.4789,0;1.3131,.9519,0;2.4738,2.2375,0;4.1675,1.8752,0;3.8437,4.501,0;3.6345,3.5232,0;1.0014,0,0;2.2646,1.2597,0;3.4252,2.5453,0;.5007,1.5426,0;1.7315,2.9076,0;4.5781,7.9337,0;3.1504,7.4754,0;5.6932,6.9314,0;2.8346,6.0044,0;5.3795,5.4599,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8324,1.504,0;4.5026,2.2463,0;4.5386,1.5401,0;3.3547,4.6056,0;4.3326,4.3964,0;3.1455,3.6278,0;4.1234,3.4185,0;1.2558,2.7538,0;
Duplicates	CHEMBL103316_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103316_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103316_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103316_p0_t0.sdf