CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190525_m2 (2532761)

Formula C₂₆H₂₀N₃O₃S

MW 454.52

InChIKey YYIFDEZXAMOORV-BZXMBSBENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.87348

PSA 111.75

MR 130.562

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.19087

PM7_Total_Energy_ev -5084.31494

PM7_Electronic_Energy_ev -47474.8358

PM7_Dipole_Debye 23.5303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.037

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 394.51

PM7_COSMO_Volue_cubic_ang 543.5

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 5.037

PM7_Energy_Gap_ev 5.892

PM7_Global_Hardness_ev 2.946

PM7_Global_Softness_ev 0.3394433129667346

PM7_Chemical_Potential_ev -2.091

PM7_Electronigativity_ev 2.091

PM7_Back_Donation_Energy_ev -0.7365

PM7_Electrophilicity_ev 0.7420707739307536

OPENEYE_Name 4-[[3-[(4-cyano-1-naphthyl)-methyl-amino]-4-pyridyl]sulfanylmethyl]-3-methoxy-benzoate

SMILES C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCc4ccc(cc4OC)C(=O)[O-])C

Canonical_SMILES COc1cc(ccc1CSc1ccncc1N(c1ccc(c2c1cccc2)C#N)C)C(=O)O

InChI 1/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)/p-1/fC26H20N3O3S/q-1

InChI_3D 1S/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:24,25,2,3,5,6,7,8,4,9,10,12,11,1,13,26,17,14,18,15,16,19,20,21,22,23,27,28,29,30,31,32,33/E:(30,31)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;;d7;s4;;;d10;;s1d4;d5s14;d6s15;s7d11;s8;d9s16;s13;s11d18;s10d20;s17;;;s18;t1;s12d13;s19s20s24;s23;d23;s21s25;s22s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-2.5951,-3.5053,0;-1.7291,-3.0052,0;3.2545,1.8767,0;-.8675,.4975,0;-3.467,-2.0051,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.4641,-3.0103,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;-2.601,-1.4949,0;;-4.3279,-3.5141,0;1.7313,-1.0038,0;-3.4715,.0026,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-5.1961,-3.0179,0;-4.3235,-4.5141,0;-2.604,-.4949,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-2.5936,-4.0053,0;-1.2957,-3.2545,0;2.8225,2.1284,0;-1.3001,.2469,0;-3.9015,-1.7577,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;1.7306,-1.5038,0;2.2313,-1.0045,0;-3.7202,-.4312,0;-3.2228,.4363,0;-3.9052,.2513,0;-1.116,-1.067,0;-.616,-1.933,0;

Duplicates CHEMBL5190525_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190525_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190525_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190525_m2.sdf

Formula	C₂₆H₂₀N₃O₃S
MW	454.52
InChIKey	YYIFDEZXAMOORV-BZXMBSBENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.87348
PSA	111.75
MR	130.562
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.19087
PM7_Total_Energy_ev	-5084.31494
PM7_Electronic_Energy_ev	-47474.8358
PM7_Dipole_Debye	23.5303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.037
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	394.51
PM7_COSMO_Volue_cubic_ang	543.5
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	5.037
PM7_Energy_Gap_ev	5.892
PM7_Global_Hardness_ev	2.946
PM7_Global_Softness_ev	0.3394433129667346
PM7_Chemical_Potential_ev	-2.091
PM7_Electronigativity_ev	2.091
PM7_Back_Donation_Energy_ev	-0.7365
PM7_Electrophilicity_ev	0.7420707739307536
OPENEYE_Name	4-[[3-[(4-cyano-1-naphthyl)-methyl-amino]-4-pyridyl]sulfanylmethyl]-3-methoxy-benzoate
SMILES	C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCc4ccc(cc4OC)C(=O)[O-])C
Canonical_SMILES	COc1cc(ccc1CSc1ccncc1N(c1ccc(c2c1cccc2)C#N)C)C(=O)O
InChI	1/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)/p-1/fC26H20N3O3S/q-1
InChI_3D	1S/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:24,25,2,3,5,6,7,8,4,9,10,12,11,1,13,26,17,14,18,15,16,19,20,21,22,23,27,28,29,30,31,32,33/E:(30,31)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;;d7;s4;;;d10;;s1d4;d5s14;d6s15;s7d11;s8;d9s16;s13;s11d18;s10d20;s17;;;s18;t1;s12d13;s19s20s24;s23;d23;s21s25;s22s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-2.5951,-3.5053,0;-1.7291,-3.0052,0;3.2545,1.8767,0;-.8675,.4975,0;-3.467,-2.0051,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.4641,-3.0103,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;-2.601,-1.4949,0;;-4.3279,-3.5141,0;1.7313,-1.0038,0;-3.4715,.0026,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-5.1961,-3.0179,0;-4.3235,-4.5141,0;-2.604,-.4949,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-2.5936,-4.0053,0;-1.2957,-3.2545,0;2.8225,2.1284,0;-1.3001,.2469,0;-3.9015,-1.7577,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;1.7306,-1.5038,0;2.2313,-1.0045,0;-3.7202,-.4312,0;-3.2228,.4363,0;-3.9052,.2513,0;-1.116,-1.067,0;-.616,-1.933,0;
Duplicates	CHEMBL5190525_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190525_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190525_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190525_m2.sdf