CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108865_p0_t0 (9485)

Formula C₁₅H₁₅N₃OS

MW 285.36

InChIKey XMYQWJAIIQEYBC-YPJDTSCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 4.1477

PSA 98.77

MR 85.5444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.127

PM7_Total_Energy_ev -3073.80121

PM7_Electronic_Energy_ev -21143.52062

PM7_Dipole_Debye 3.84495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 309.05

PM7_COSMO_Volue_cubic_ang 349.18

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 2.7463225876919237

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

SMILES c1ccc(cc1)Oc2cccc(c2)C(=NN=C(N)S)C

Canonical_SMILES N/C(=N/N=C(/c1cccc(c1)Oc1ccccc1)C)/S

InChI 1/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/f/h20H,16H2

InChI_3D 1S/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/b17-11+

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,13,10,11,12,14,18,16,17,19,20/E:(3,4)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/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;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;-5.6393,4.77,0;

Duplicates CHEMBL108865_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108865_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108865_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108865_p0_t0.sdf

Formula	C₁₅H₁₅N₃OS
MW	285.36
InChIKey	XMYQWJAIIQEYBC-YPJDTSCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	4.1477
PSA	98.77
MR	85.5444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.127
PM7_Total_Energy_ev	-3073.80121
PM7_Electronic_Energy_ev	-21143.52062
PM7_Dipole_Debye	3.84495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	309.05
PM7_COSMO_Volue_cubic_ang	349.18
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	2.7463225876919237
OPENEYE_Name	3-[(~{E})-1-(3-phenoxyphenyl)ethylideneamino]isothiourea
SMILES	c1ccc(cc1)Oc2cccc(c2)C(=NN=C(N)S)C
Canonical_SMILES	N/C(=N/N=C(/c1cccc(c1)Oc1ccccc1)C)/S
InChI	1/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/f/h20H,16H2
InChI_3D	1S/C15H15N3OS/c1-11(17-18-15(16)20)12-6-5-9-14(10-12)19-13-7-3-2-4-8-13/h2-10H,1H3,(H3,16,18,20)/b17-11+
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,13,10,11,12,14,18,16,17,19,20/E:(3,4)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/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;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;-5.6393,4.77,0;
Duplicates	CHEMBL108865_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108865_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108865_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108865_p0_t0.sdf