CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108101_p0_t0 (8663)

Formula C₁₂H₁₆N₆S₂

MW 308.42

InChIKey YWQDIJCAXICZIA-JFUDSGPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 3.0242

PSA 179.08

MR 91.6148

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.82688

PM7_Total_Energy_ev -3158.76331

PM7_Electronic_Energy_ev -21658.43514

PM7_Dipole_Debye 2.84168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 341.78

PM7_COSMO_Volue_cubic_ang 363.27

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.6548088866447865

OPENEYE_Name 3-[(~{Z})-1-[3-[(~{E})-~{N}-[(~{Z})-[amino(sulfanyl)methylene]amino]-~{C}-methyl-carbonimidoyl]phenyl]ethylideneamino]isothiourea

SMILES c1cc(cc(c1)C(=NN=C(N)S)C)C(=NN=C(N)S)C

Canonical_SMILES C/C(=N/N=C(S)/N)/c1cccc(c1)/C(=N/N=C(S)/N)/C

InChI 1/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/f/h19-20H,13-14H2

InChI_3D 1S/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7-,16-8+

AuxInfo 1/1/N:11,12,1,2,3,4,7,8,5,6,9,10,17,18,13,14,15,16,19,20/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s7;s8;w7;w8;w9s13;w10s14;s9;s10;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;4.3316,.4925,0;1.7321,5.0104,0;1.7313,-1.0038,0;-.866,3.5104,0;2.5995,.495,0;.866,3.5104,0;3.4648,-.0063,0;.866,4.5104,0;5.1969,-.0088,0;1.7321,6.0104,0;4.333,1.4925,0;2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.1962,-.5088,0;5.6303,.2406,0;1.299,6.2604,0;2.1651,6.2604,0;3.9004,1.7431,0;2.5981,4.0104,0;

Duplicates CHEMBL108101_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108101_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108101_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108101_p0_t0.sdf

Formula	C₁₂H₁₆N₆S₂
MW	308.42
InChIKey	YWQDIJCAXICZIA-JFUDSGPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	3.0242
PSA	179.08
MR	91.6148
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.82688
PM7_Total_Energy_ev	-3158.76331
PM7_Electronic_Energy_ev	-21658.43514
PM7_Dipole_Debye	2.84168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	341.78
PM7_COSMO_Volue_cubic_ang	363.27
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.6548088866447865
OPENEYE_Name	3-[(~{Z})-1-[3-[(~{E})-~{N}-[(~{Z})-[amino(sulfanyl)methylene]amino]-~{C}-methyl-carbonimidoyl]phenyl]ethylideneamino]isothiourea
SMILES	c1cc(cc(c1)C(=NN=C(N)S)C)C(=NN=C(N)S)C
Canonical_SMILES	C/C(=N/N=C(S)/N)/c1cccc(c1)/C(=N/N=C(S)/N)/C
InChI	1/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/f/h19-20H,13-14H2
InChI_3D	1S/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7-,16-8+
AuxInfo	1/1/N:11,12,1,2,3,4,7,8,5,6,9,10,17,18,13,14,15,16,19,20/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s7;s8;w7;w8;w9s13;w10s14;s9;s10;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;4.3316,.4925,0;1.7321,5.0104,0;1.7313,-1.0038,0;-.866,3.5104,0;2.5995,.495,0;.866,3.5104,0;3.4648,-.0063,0;.866,4.5104,0;5.1969,-.0088,0;1.7321,6.0104,0;4.333,1.4925,0;2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.1962,-.5088,0;5.6303,.2406,0;1.299,6.2604,0;2.1651,6.2604,0;3.9004,1.7431,0;2.5981,4.0104,0;
Duplicates	CHEMBL108101_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108101_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108101_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108101_p0_t0.sdf