CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111632_p0_t0 (12691)

Formula C₁₅H₁₆N₄S

MW 284.38

InChIKey AGEPLQFXCYEZRP-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 98.2384

PM7_Total_Energy_ev -2978.53178

PM7_Electronic_Energy_ev -20831.52207

PM7_Dipole_Debye 2.19131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 315.27

PM7_COSMO_Volue_cubic_ang 351.41

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 2.6029308481901676

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

SMILES c1ccc(cc1)Nc2cccc(c2)C(=NN=C(N)S)C

Canonical_SMILES N/C(=N/N=C(/c1cccc(c1)Nc1ccccc1)C)/S

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

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

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,13,10,11,12,14,18,19,16,17,20/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;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;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-3.4767,3.0168,0;-6.0741,3.5206,0;-3.4782,2.0168,0;-4.342,3.5181,0;-5.2088,3.0193,0;-6.9408,3.0219,0;0,3.0104,0;-6.0726,4.5206,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-2.9782,2.0161,0;-3.9782,2.0176,0;-3.4789,1.5168,0;-6.9416,2.5219,0;-7.3735,3.2725,0;.433,3.2604,0;-5.6393,4.77,0;

Duplicates CHEMBL111632_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111632_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111632_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111632_p0_t0.sdf

Formula	C₁₅H₁₆N₄S
MW	284.38
InChIKey	AGEPLQFXCYEZRP-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	98.2384
PM7_Total_Energy_ev	-2978.53178
PM7_Electronic_Energy_ev	-20831.52207
PM7_Dipole_Debye	2.19131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	315.27
PM7_COSMO_Volue_cubic_ang	351.41
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	2.6029308481901676
OPENEYE_Name	3-[(~{E})-1-(3-anilinophenyl)ethylideneamino]isothiourea
SMILES	c1ccc(cc1)Nc2cccc(c2)C(=NN=C(N)S)C
Canonical_SMILES	N/C(=N/N=C(/c1cccc(c1)Nc1ccccc1)C)/S
InChI	1/C15H16N4S/c1-11(18-19-15(16)20)12-6-5-9-14(10-12)17-13-7-3-2-4-8-13/h2-10,17H,1H3,(H3,16,19,20)/f/h20H,16H2
InChI_3D	1S/C15H16N4S/c1-11(18-19-15(16)20)12-6-5-9-14(10-12)17-13-7-3-2-4-8-13/h2-10,17H,1H3,(H3,16,19,20)/b18-11+
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,13,10,11,12,14,18,19,16,17,20/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;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;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-3.4767,3.0168,0;-6.0741,3.5206,0;-3.4782,2.0168,0;-4.342,3.5181,0;-5.2088,3.0193,0;-6.9408,3.0219,0;0,3.0104,0;-6.0726,4.5206,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-2.9782,2.0161,0;-3.9782,2.0176,0;-3.4789,1.5168,0;-6.9416,2.5219,0;-7.3735,3.2725,0;.433,3.2604,0;-5.6393,4.77,0;
Duplicates	CHEMBL111632_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111632_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111632_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111632_p0_t0.sdf