CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108035_p0_t0 (8597)

Formula C₁₅H₁₅N₃S

MW 269.36

InChIKey OEMPMQMUBMCYOI-KMRUDUCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 4.0224

PSA 89.54

MR 84.4644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.72187

PM7_Total_Energy_ev -2778.95297

PM7_Electronic_Energy_ev -18699.15693

PM7_Dipole_Debye 2.73487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 307.28

PM7_COSMO_Volue_cubic_ang 331.24

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.7458868778280543

OPENEYE_Name 3-[(~{E})-1-(3-phenylphenyl)ethylideneamino]isothiourea

SMILES c1ccc(cc1)c2cccc(c2)C(=NN=C(N)S)C

Canonical_SMILES N/C(=N/N=C(/c1cccc(c1)c1ccccc1)C)/S

InChI 1/C15H15N3S/c1-11(17-18-15(16)19)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-10H,1H3,(H3,16,18,19)/f/h19H,16H2

InChI_3D 1S/C15H15N3S/c1-11(17-18-15(16)19)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-10H,1H3,(H3,16,18,19)/b17-11+

AuxInfo 1/1/N:15,1,2,3,4,5,6,8,7,9,13,10,12,11,14,18,16,17,19/E:(3,4)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;s13;w13;w14s16;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;4.3384,4.5244,0;1.7381,6.0207,0;2.6063,4.5219,0;3.4716,5.0232,0;5.2037,5.0257,0;4.3398,3.5244,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.2381,6.0199,0;2.2381,6.0214,0;1.7374,6.5207,0;5.2029,5.5257,0;5.637,4.7763,0;3.9072,3.2738,0;

Duplicates CHEMBL108035_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108035_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108035_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108035_p0_t0.sdf

Formula	C₁₅H₁₅N₃S
MW	269.36
InChIKey	OEMPMQMUBMCYOI-KMRUDUCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	4.0224
PSA	89.54
MR	84.4644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.72187
PM7_Total_Energy_ev	-2778.95297
PM7_Electronic_Energy_ev	-18699.15693
PM7_Dipole_Debye	2.73487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	307.28
PM7_COSMO_Volue_cubic_ang	331.24
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.7458868778280543
OPENEYE_Name	3-[(~{E})-1-(3-phenylphenyl)ethylideneamino]isothiourea
SMILES	c1ccc(cc1)c2cccc(c2)C(=NN=C(N)S)C
Canonical_SMILES	N/C(=N/N=C(/c1cccc(c1)c1ccccc1)C)/S
InChI	1/C15H15N3S/c1-11(17-18-15(16)19)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-10H,1H3,(H3,16,18,19)/f/h19H,16H2
InChI_3D	1S/C15H15N3S/c1-11(17-18-15(16)19)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-10H,1H3,(H3,16,18,19)/b17-11+
AuxInfo	1/1/N:15,1,2,3,4,5,6,8,7,9,13,10,12,11,14,18,16,17,19/E:(3,4)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;s13;w13;w14s16;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;4.3384,4.5244,0;1.7381,6.0207,0;2.6063,4.5219,0;3.4716,5.0232,0;5.2037,5.0257,0;4.3398,3.5244,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.2381,6.0199,0;2.2381,6.0214,0;1.7374,6.5207,0;5.2029,5.5257,0;5.637,4.7763,0;3.9072,3.2738,0;
Duplicates	CHEMBL108035_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108035_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108035_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108035_p0_t0.sdf