CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189860 (2532000)

Formula C₂₀H₂₀N₄O₂

MW 348.4

InChIKey SYAFIJYSVIAGRY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.4515

PSA 76.47

MR 101.239

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.44264

PM7_Total_Energy_ev -4059.96412

PM7_Electronic_Energy_ev -33480.46271

PM7_Dipole_Debye 5.92066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 408.88

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.137511102977062

OPENEYE_Name (1~{S},2~{R},6~{R},7~{R})-~{N}-(4-methyl-3-pyridyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide

SMILES c1cc(cnc1)C2=NOC3(C2C4CCC3C4)C(=O)Nc5cnccc5C

Canonical_SMILES Cc1ccncc1NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1

InChI 1/C20H20N4O2/c1-12-6-8-22-11-16(12)23-19(25)20-15-5-4-13(9-15)17(20)18(24-26-20)14-3-2-7-21-10-14/h2-3,6-8,10-11,13,15,17H,4-5,9H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H20N4O2/c1-12-6-8-22-11-16(12)23-19(25)20-15-5-4-13(9-15)17(20)18(24-26-20)14-3-2-7-21-10-14/h2-3,6-8,10-11,13,15,17H,4-5,9H2,1H3,(H,23,25)/t13-,15+,17-,20-/m1/s1

AuxInfo 1/1/N:20,1,2,13,14,3,4,5,15,6,7,9,17,8,18,10,16,11,12,19,21,22,24,23,25,26/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;s8;;;s13;;s11;s13s15s16;s14s15;s12s16s18;s9;d4s6;s5d7;d11;s10s12;d12;s19s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s24;/rC:1.2157,-3.6494,0;.9086,-2.6977,0;1.9839,3.0321,0;.5394,-4.3931,0;1.1709,3.6233,0;-.7442,-3.2259,0;.1506,2.22,0;-.068,-2.4821,0;1.8762,2.0379,0;.9636,1.6289,0;-.5982,-.8144,0;-.1305,-.5195,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5474,.5076,0;2.685,1.4499,0;-.4439,-4.1851,0;.2501,3.2202,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;1.7044,-3.755,0;1.2449,-2.3277,0;2.4411,3.2347,0;.693,-4.8689,0;1.2248,4.1204,0;-1.2325,-3.1181,0;-.3056,2.0155,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.979,1.8543,0;3.0894,1.1558,0;2.3909,1.0455,0;1.1874,-.4052,0;

Duplicates CHEMBL5189860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189860.sdf

Formula	C₂₀H₂₀N₄O₂
MW	348.4
InChIKey	SYAFIJYSVIAGRY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.4515
PSA	76.47
MR	101.239
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.44264
PM7_Total_Energy_ev	-4059.96412
PM7_Electronic_Energy_ev	-33480.46271
PM7_Dipole_Debye	5.92066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	408.88
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.137511102977062
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(4-methyl-3-pyridyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1cc(cnc1)C2=NOC3(C2C4CCC3C4)C(=O)Nc5cnccc5C
Canonical_SMILES	Cc1ccncc1NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1
InChI	1/C20H20N4O2/c1-12-6-8-22-11-16(12)23-19(25)20-15-5-4-13(9-15)17(20)18(24-26-20)14-3-2-7-21-10-14/h2-3,6-8,10-11,13,15,17H,4-5,9H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H20N4O2/c1-12-6-8-22-11-16(12)23-19(25)20-15-5-4-13(9-15)17(20)18(24-26-20)14-3-2-7-21-10-14/h2-3,6-8,10-11,13,15,17H,4-5,9H2,1H3,(H,23,25)/t13-,15+,17-,20-/m1/s1
AuxInfo	1/1/N:20,1,2,13,14,3,4,5,15,6,7,9,17,8,18,10,16,11,12,19,21,22,24,23,25,26/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;s8;;;s13;;s11;s13s15s16;s14s15;s12s16s18;s9;d4s6;s5d7;d11;s10s12;d12;s19s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s24;/rC:1.2157,-3.6494,0;.9086,-2.6977,0;1.9839,3.0321,0;.5394,-4.3931,0;1.1709,3.6233,0;-.7442,-3.2259,0;.1506,2.22,0;-.068,-2.4821,0;1.8762,2.0379,0;.9636,1.6289,0;-.5982,-.8144,0;-.1305,-.5195,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5474,.5076,0;2.685,1.4499,0;-.4439,-4.1851,0;.2501,3.2202,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;1.7044,-3.755,0;1.2449,-2.3277,0;2.4411,3.2347,0;.693,-4.8689,0;1.2248,4.1204,0;-1.2325,-3.1181,0;-.3056,2.0155,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.979,1.8543,0;3.0894,1.1558,0;2.3909,1.0455,0;1.1874,-.4052,0;
Duplicates	CHEMBL5189860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189860.sdf