CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102166 (2330)

Formula C₂₀H₁₉N₅O₂

MW 361.4

InChIKey LZPSTBKXZZSDCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.8393

PSA 74.83

MR 104.213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.26245

PM7_Total_Energy_ev -4233.03246

PM7_Electronic_Energy_ev -33728.00715

PM7_Dipole_Debye 5.67597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 370.92

PM7_COSMO_Volue_cubic_ang 416.72

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.921136449021894

OPENEYE_Name 2-ethyl-9-methyl-13-(4-pyridyloxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1cc2c(nc1)N(c3c(cc(cn3)COc4ccncc4)C(=O)N2C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)COc1ccncc1

InChI 1/C20H19N5O2/c1-3-25-18-16(20(26)24(2)17-5-4-8-22-19(17)25)11-14(12-23-18)13-27-15-6-9-21-10-7-15/h4-12H,3,13H2,1-2H3

InChI_3D 1S/C20H19N5O2/c1-3-25-18-16(20(26)24(2)17-5-4-8-22-19(17)25)11-14(12-23-18)13-27-15-6-9-21-10-7-15/h4-12H,3,13H2,1-2H3

AuxInfo 1/0/N:17,18,20,1,2,3,4,6,7,8,5,9,19,11,13,10,12,14,15,16,21,22,23,24,25,26,27/E:(6,7)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;;d5;s5d9;s2;s3d4;s10;d12;s10;;;s11;s17;s7d8;d6s15;s9d14;s12s16s18;s14s15s20;d16;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;.7377,.6898,0;9.2572,.2955,0;8.0934,-.9913,0;4.9146,.7195,0;.2313,-.9837,0;10.0027,-.3788,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.4785,.1449,0;.6239,1.1767,0;9.3615,.7845,0;7.6173,-1.144,0;5.0185,1.2086,0;-.1333,-1.3258,0;10.4781,-.2239,0;8.7324,-2.1541,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL102166

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102166.sdf

Formula	C₂₀H₁₉N₅O₂
MW	361.4
InChIKey	LZPSTBKXZZSDCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.8393
PSA	74.83
MR	104.213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.26245
PM7_Total_Energy_ev	-4233.03246
PM7_Electronic_Energy_ev	-33728.00715
PM7_Dipole_Debye	5.67597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	370.92
PM7_COSMO_Volue_cubic_ang	416.72
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.921136449021894
OPENEYE_Name	2-ethyl-9-methyl-13-(4-pyridyloxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1cc2c(nc1)N(c3c(cc(cn3)COc4ccncc4)C(=O)N2C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)COc1ccncc1
InChI	1/C20H19N5O2/c1-3-25-18-16(20(26)24(2)17-5-4-8-22-19(17)25)11-14(12-23-18)13-27-15-6-9-21-10-7-15/h4-12H,3,13H2,1-2H3
InChI_3D	1S/C20H19N5O2/c1-3-25-18-16(20(26)24(2)17-5-4-8-22-19(17)25)11-14(12-23-18)13-27-15-6-9-21-10-7-15/h4-12H,3,13H2,1-2H3
AuxInfo	1/0/N:17,18,20,1,2,3,4,6,7,8,5,9,19,11,13,10,12,14,15,16,21,22,23,24,25,26,27/E:(6,7)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;;d5;s5d9;s2;s3d4;s10;d12;s10;;;s11;s17;s7d8;d6s15;s9d14;s12s16s18;s14s15s20;d16;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;.7377,.6898,0;9.2572,.2955,0;8.0934,-.9913,0;4.9146,.7195,0;.2313,-.9837,0;10.0027,-.3788,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.4785,.1449,0;.6239,1.1767,0;9.3615,.7845,0;7.6173,-1.144,0;5.0185,1.2086,0;-.1333,-1.3258,0;10.4781,-.2239,0;8.7324,-2.1541,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL102166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102166.sdf