CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187151 (2529049)

Formula C₂₀H₂₀F₂N₆O₂

MW 414.42

InChIKey OYXAJFWHWOWREF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.24508

PSA 94.26

MR 111.184

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.0654

PM7_Total_Energy_ev -5364.14529

PM7_Electronic_Energy_ev -42260.25147

PM7_Dipole_Debye 9.48913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 403.65

PM7_COSMO_Volue_cubic_ang 463.93

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.1072664453648433

OPENEYE_Name (5~{R},11~{R})-~{N}-(3-cyano-4-fluoro-phenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.0^{2,7}]tetradeca-1,7-diene-4-carboxamide

SMILES C(#N)c1cc(ccc1F)NC(=O)N2Cc3c4n(nc3CC2C)CC(CN(C4=O)C)F

Canonical_SMILES N#Cc1cc(ccc1F)NC(=O)N1Cc2c(C[C@H]1C)nn1c2C(=O)N(C)C[C@H](C1)F

InChI 1/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/f/h24H

InChI_3D 1S/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/t11-,13-/m1/s1

AuxInfo 1/1/N:19,20,2,3,14,4,1,16,15,13,18,5,17,7,6,8,10,9,11,12,30,29,21,26,22,24,25,23,27,28/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s4;;s2d4;s3d5;d6;s6;s9;;s6;s10;;;s15s16;s14;s18;;t1;d10;s9s15s22;s11s16s20;s12s13s18;s7s12;d11;d12;s8;s17;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s26;/rC:1.735,2.0001,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,-4.75,0;;0,2.0104,0;.7431,-5.4191,0;-.866,-5.25,0;1.711,-5.1675,0;-.866,-1.5,0;0,-3.75,0;-1.7321,-4.75,0;.797,-7.2203,0;2.541,-6.7669,0;1.7782,-7.4135,0;-1.732,-3.75,0;-2.3306,-2.1055,0;3.3987,-5.3067,0;2.6025,2.4976,0;-.6581,-6.2281,0;.3364,-6.3327,0;2.5111,-5.7674,0;-.866,-3.25,0;0,-1,0;1.9042,-4.1864,0;-1.7321,-1,0;0,3.0104,0;1.3715,-8.3271,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.4924,-3.8368,0;.171,-3.2802,0;-2.2245,-4.6632,0;-1.9031,-5.2198,0;.3131,-7.3461,0;.812,-7.72,0;2.7713,-7.2107,0;3.0249,-6.6411,0;2.1783,-7.7134,0;-2.2245,-3.8368,0;-1.8607,-1.9345,0;-2.8004,-2.2765,0;-2.5016,-1.6357,0;3.629,-5.7505,0;3.1684,-4.8629,0;3.8425,-5.0764,0;.433,-1.25,0;

Duplicates CHEMBL5187151;CHEMBL5189589

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187151.sdf

Formula	C₂₀H₂₀F₂N₆O₂
MW	414.42
InChIKey	OYXAJFWHWOWREF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.24508
PSA	94.26
MR	111.184
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.0654
PM7_Total_Energy_ev	-5364.14529
PM7_Electronic_Energy_ev	-42260.25147
PM7_Dipole_Debye	9.48913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	403.65
PM7_COSMO_Volue_cubic_ang	463.93
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.1072664453648433
OPENEYE_Name	(5~{R},11~{R})-~{N}-(3-cyano-4-fluoro-phenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.0^{2,7}]tetradeca-1,7-diene-4-carboxamide
SMILES	C(#N)c1cc(ccc1F)NC(=O)N2Cc3c4n(nc3CC2C)CC(CN(C4=O)C)F
Canonical_SMILES	N#Cc1cc(ccc1F)NC(=O)N1Cc2c(C[C@H]1C)nn1c2C(=O)N(C)C[C@H](C1)F
InChI	1/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/f/h24H
InChI_3D	1S/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/t11-,13-/m1/s1
AuxInfo	1/1/N:19,20,2,3,14,4,1,16,15,13,18,5,17,7,6,8,10,9,11,12,30,29,21,26,22,24,25,23,27,28/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s4;;s2d4;s3d5;d6;s6;s9;;s6;s10;;;s15s16;s14;s18;;t1;d10;s9s15s22;s11s16s20;s12s13s18;s7s12;d11;d12;s8;s17;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s26;/rC:1.735,2.0001,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,-4.75,0;;0,2.0104,0;.7431,-5.4191,0;-.866,-5.25,0;1.711,-5.1675,0;-.866,-1.5,0;0,-3.75,0;-1.7321,-4.75,0;.797,-7.2203,0;2.541,-6.7669,0;1.7782,-7.4135,0;-1.732,-3.75,0;-2.3306,-2.1055,0;3.3987,-5.3067,0;2.6025,2.4976,0;-.6581,-6.2281,0;.3364,-6.3327,0;2.5111,-5.7674,0;-.866,-3.25,0;0,-1,0;1.9042,-4.1864,0;-1.7321,-1,0;0,3.0104,0;1.3715,-8.3271,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.4924,-3.8368,0;.171,-3.2802,0;-2.2245,-4.6632,0;-1.9031,-5.2198,0;.3131,-7.3461,0;.812,-7.72,0;2.7713,-7.2107,0;3.0249,-6.6411,0;2.1783,-7.7134,0;-2.2245,-3.8368,0;-1.8607,-1.9345,0;-2.8004,-2.2765,0;-2.5016,-1.6357,0;3.629,-5.7505,0;3.1684,-4.8629,0;3.8425,-5.0764,0;.433,-1.25,0;
Duplicates	CHEMBL5187151;CHEMBL5189589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187151.sdf