CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107612_p0_t0 (8130)

Formula C₁₅H₁₆N₄S

MW 284.38

InChIKey UYRRWIXEEYODEH-YPJDTSCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 4.172

PSA 101.57

MR 88.5721

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.38048

PM7_Total_Energy_ev -2978.56692

PM7_Electronic_Energy_ev -20121.67322

PM7_Dipole_Debye 2.02993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 323.59

PM7_COSMO_Volue_cubic_ang 345.65

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.569586157052575

OPENEYE_Name 3-[(~{E})-1-(4-anilinophenyl)ethylideneamino]isothiourea

SMILES c1ccc(cc1)Nc2ccc(cc2)C(=NN=C(N)S)C

Canonical_SMILES N/C(=N/N=C(/c1ccc(cc1)Nc1ccccc1)C)/S

InChI 1/C15H16N4S/c1-11(18-19-15(16)20)12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10,17H,1H3,(H3,16,19,20)/f/h20H,16H2

InChI_3D 1S/C15H16N4S/c1-11(18-19-15(16)20)12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10,17H,1H3,(H3,16,19,20)/b18-11+

AuxInfo 1/1/N:15,1,2,3,6,7,4,5,8,9,13,10,11,12,14,18,19,16,17,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s13;w13;w14s16;s14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.2655,0;1.7395,3.763,0;2.6071,5.2656,0;0,2.0104,0;.866,4.2604,0;3.4731,5.7656,0;4.3391,8.2656,0;4.3391,5.2656,0;3.4731,6.7656,0;4.3391,7.2656,0;5.2052,8.7656,0;0,3.7604,0;3.4731,8.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4397,5.5168,0;1.7409,3.263,0;4.0891,4.8326,0;4.5891,5.6986,0;4.7721,5.0156,0;5.6382,8.5156,0;5.2052,9.2656,0;-.433,4.0104,0;3.0401,8.5156,0;

Duplicates CHEMBL107612_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107612_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107612_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107612_p0_t0.sdf

Formula	C₁₅H₁₆N₄S
MW	284.38
InChIKey	UYRRWIXEEYODEH-YPJDTSCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	4.172
PSA	101.57
MR	88.5721
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.38048
PM7_Total_Energy_ev	-2978.56692
PM7_Electronic_Energy_ev	-20121.67322
PM7_Dipole_Debye	2.02993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	323.59
PM7_COSMO_Volue_cubic_ang	345.65
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.569586157052575
OPENEYE_Name	3-[(~{E})-1-(4-anilinophenyl)ethylideneamino]isothiourea
SMILES	c1ccc(cc1)Nc2ccc(cc2)C(=NN=C(N)S)C
Canonical_SMILES	N/C(=N/N=C(/c1ccc(cc1)Nc1ccccc1)C)/S
InChI	1/C15H16N4S/c1-11(18-19-15(16)20)12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10,17H,1H3,(H3,16,19,20)/f/h20H,16H2
InChI_3D	1S/C15H16N4S/c1-11(18-19-15(16)20)12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10,17H,1H3,(H3,16,19,20)/b18-11+
AuxInfo	1/1/N:15,1,2,3,6,7,4,5,8,9,13,10,11,12,14,18,19,16,17,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s13;w13;w14s16;s14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.2655,0;1.7395,3.763,0;2.6071,5.2656,0;0,2.0104,0;.866,4.2604,0;3.4731,5.7656,0;4.3391,8.2656,0;4.3391,5.2656,0;3.4731,6.7656,0;4.3391,7.2656,0;5.2052,8.7656,0;0,3.7604,0;3.4731,8.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4397,5.5168,0;1.7409,3.263,0;4.0891,4.8326,0;4.5891,5.6986,0;4.7721,5.0156,0;5.6382,8.5156,0;5.2052,9.2656,0;-.433,4.0104,0;3.0401,8.5156,0;
Duplicates	CHEMBL107612_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107612_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107612_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107612_p0_t0.sdf