CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185819 (2527622)

Formula C₁₉H₁₇FN₄O₂

MW 352.37

InChIKey FDKSPVHSJQFXNH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 47

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 3.21

logP 2.2822

PSA 76.47

MR 96.2307

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.78488

PM7_Total_Energy_ev -4362.0533

PM7_Electronic_Energy_ev -33483.04555

PM7_Dipole_Debye 2.38898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 342.29

PM7_COSMO_Volue_cubic_ang 394.64

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 3.2764986149584487

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

SMILES c1cc(nc(c1)F)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5

Canonical_SMILES Fc1cccc(n1)NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1

InChI 1/C19H17FN4O2/c20-14-4-1-5-15(22-14)23-18(25)19-13-7-6-11(9-13)16(19)17(24-26-19)12-3-2-8-21-10-12/h1-5,8,10-11,13,16H,6-7,9H2,(H,22,23,25)/f/h23H

InChI_3D 1S/C19H17FN4O2/c20-14-4-1-5-15(22-14)23-18(25)19-13-7-6-11(9-13)16(19)17(24-26-19)12-3-2-8-21-10-12/h1-5,8,10-11,13,16H,6-7,9H2,(H,22,23,25)/t11-,13+,16-,19-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,13,14,6,15,7,17,8,18,10,9,16,11,12,19,26,20,21,23,22,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3d7;s4;d5;s8;;;s13;;s11;s13s15s16;s14s15;s12s16s18;d6s7;d9s10;d11;s9s12;d12;s19s22;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;/rC:1.9862,3.0307,0;1.2157,-3.6494,0;.9086,-2.6977,0;1.8827,2.036,0;1.1799,3.6223,0;.5394,-4.3931,0;-.7442,-3.2259,0;-.068,-2.4821,0;.9636,1.6289,0;.2609,3.2152,0;-.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;-.4439,-4.1851,0;.1481,2.2164,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-.5453,3.8068,0;2.4433,3.2332,0;1.7044,-3.755,0;1.2449,-2.3277,0;2.2871,1.742,0;1.2338,4.1194,0;.693,-4.8689,0;-1.2325,-3.1181,0;-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;1.1874,-.4052,0;

Duplicates CHEMBL5185819

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185819.sdf

Formula	C₁₉H₁₇FN₄O₂
MW	352.37
InChIKey	FDKSPVHSJQFXNH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	47
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	3.21
logP	2.2822
PSA	76.47
MR	96.2307
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.78488
PM7_Total_Energy_ev	-4362.0533
PM7_Electronic_Energy_ev	-33483.04555
PM7_Dipole_Debye	2.38898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	342.29
PM7_COSMO_Volue_cubic_ang	394.64
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	3.2764986149584487
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(6-fluoro-2-pyridyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1cc(nc(c1)F)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5
Canonical_SMILES	Fc1cccc(n1)NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1
InChI	1/C19H17FN4O2/c20-14-4-1-5-15(22-14)23-18(25)19-13-7-6-11(9-13)16(19)17(24-26-19)12-3-2-8-21-10-12/h1-5,8,10-11,13,16H,6-7,9H2,(H,22,23,25)/f/h23H
InChI_3D	1S/C19H17FN4O2/c20-14-4-1-5-15(22-14)23-18(25)19-13-7-6-11(9-13)16(19)17(24-26-19)12-3-2-8-21-10-12/h1-5,8,10-11,13,16H,6-7,9H2,(H,22,23,25)/t11-,13+,16-,19-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,13,14,6,15,7,17,8,18,10,9,16,11,12,19,26,20,21,23,22,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3d7;s4;d5;s8;;;s13;;s11;s13s15s16;s14s15;s12s16s18;d6s7;d9s10;d11;s9s12;d12;s19s22;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;/rC:1.9862,3.0307,0;1.2157,-3.6494,0;.9086,-2.6977,0;1.8827,2.036,0;1.1799,3.6223,0;.5394,-4.3931,0;-.7442,-3.2259,0;-.068,-2.4821,0;.9636,1.6289,0;.2609,3.2152,0;-.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;-.4439,-4.1851,0;.1481,2.2164,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-.5453,3.8068,0;2.4433,3.2332,0;1.7044,-3.755,0;1.2449,-2.3277,0;2.2871,1.742,0;1.2338,4.1194,0;.693,-4.8689,0;-1.2325,-3.1181,0;-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;1.1874,-.4052,0;
Duplicates	CHEMBL5185819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185819.sdf