CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193369_p7 (2535856)

Formula C₁₅H₂₀FN₂O₂

MW 279.34

InChIKey UBQNUYCYKMRRNF-NZIMHMDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.9821

PSA 33.98

MR 82.5697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.62536

PM7_Total_Energy_ev -3534.38992

PM7_Electronic_Energy_ev -25846.07627

PM7_Dipole_Debye 12.69197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.586

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 281.86

PM7_COSMO_Volue_cubic_ang 331.72

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 12.586

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -8.304

PM7_Electronigativity_ev 8.304

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 8.05189350770668

OPENEYE_Name (6~{S},9~{R})-14-fluoro-9-isopropyl-4-oxa-2-aza-9-azoniatricyclo[9.4.0.0^{2,6}]pentadeca-1(11),12,14-trien-3-one

SMILES c1cc(cc2c1C[NH+](CCC3N2C(=O)OC3)C(C)C)F

Canonical_SMILES Fc1ccc2c(c1)N1[C@H](COC1=O)CC[N@H+](C2)C(C)C

InChI 1/C15H19FN2O2/c1-10(2)17-6-5-13-9-20-15(19)18(13)14-7-12(16)4-3-11(14)8-17/h3-4,7,10,13H,5-6,8-9H2,1-2H3/p+1/fC15H20FN2O2/h17H/q+1

InChI_3D 1S/C15H19FN2O2/c1-10(2)17-6-5-13-9-20-15(19)18(13)14-7-12(16)4-3-11(14)8-17/h3-4,7,10,13H,5-6,8-9H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:13,14,1,2,9,10,3,8,11,15,4,6,12,5,7,20,17,16,18,19/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;;s9;;s9s11;;;s13s14;s5s7s12;s8s10s15;d7;s7s11;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;0,1.7321,0;2.6738,2.103,0;1.2588,-.9659,0;3.5908,-.3411,0;3.0908,-1.2071,0;4.0751,1.294,0;3.332,.6248,0;2.1338,-3.4815,0;3.4998,-3.8475,0;2.9998,-2.9815,0;2.4659,1.1248,0;2.1248,-1.4659,0;2.0047,2.8461,0;3.6684,2.2075,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;1.1294,-1.4489,0;.7588,-.9659,0;4.0238,-.0911,0;3.9443,-.6946,0;3.5737,-1.3365,0;3.0908,-1.7071,0;4.5081,1.544,0;4.369,.8895,0;2.9353,.3205,0;1.8838,-3.0485,0;2.3838,-3.9145,0;1.7008,-3.7315,0;3.0668,-4.0975,0;3.7498,-4.2805,0;3.9329,-3.5975,0;3.4329,-2.7315,0;1.7713,-1.8195,0;

Duplicates CHEMBL5193369_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p7.sdf

Formula	C₁₅H₂₀FN₂O₂
MW	279.34
InChIKey	UBQNUYCYKMRRNF-NZIMHMDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.9821
PSA	33.98
MR	82.5697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.62536
PM7_Total_Energy_ev	-3534.38992
PM7_Electronic_Energy_ev	-25846.07627
PM7_Dipole_Debye	12.69197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.586
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	281.86
PM7_COSMO_Volue_cubic_ang	331.72
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	12.586
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-8.304
PM7_Electronigativity_ev	8.304
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	8.05189350770668
OPENEYE_Name	(6~{S},9~{R})-14-fluoro-9-isopropyl-4-oxa-2-aza-9-azoniatricyclo[9.4.0.0^{2,6}]pentadeca-1(11),12,14-trien-3-one
SMILES	c1cc(cc2c1C[NH+](CCC3N2C(=O)OC3)C(C)C)F
Canonical_SMILES	Fc1ccc2c(c1)N1[C@H](COC1=O)CC[N@H+](C2)C(C)C
InChI	1/C15H19FN2O2/c1-10(2)17-6-5-13-9-20-15(19)18(13)14-7-12(16)4-3-11(14)8-17/h3-4,7,10,13H,5-6,8-9H2,1-2H3/p+1/fC15H20FN2O2/h17H/q+1
InChI_3D	1S/C15H19FN2O2/c1-10(2)17-6-5-13-9-20-15(19)18(13)14-7-12(16)4-3-11(14)8-17/h3-4,7,10,13H,5-6,8-9H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:13,14,1,2,9,10,3,8,11,15,4,6,12,5,7,20,17,16,18,19/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;;s9;;s9s11;;;s13s14;s5s7s12;s8s10s15;d7;s7s11;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;0,1.7321,0;2.6738,2.103,0;1.2588,-.9659,0;3.5908,-.3411,0;3.0908,-1.2071,0;4.0751,1.294,0;3.332,.6248,0;2.1338,-3.4815,0;3.4998,-3.8475,0;2.9998,-2.9815,0;2.4659,1.1248,0;2.1248,-1.4659,0;2.0047,2.8461,0;3.6684,2.2075,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;1.1294,-1.4489,0;.7588,-.9659,0;4.0238,-.0911,0;3.9443,-.6946,0;3.5737,-1.3365,0;3.0908,-1.7071,0;4.5081,1.544,0;4.369,.8895,0;2.9353,.3205,0;1.8838,-3.0485,0;2.3838,-3.9145,0;1.7008,-3.7315,0;3.0668,-4.0975,0;3.7498,-4.2805,0;3.9329,-3.5975,0;3.4329,-2.7315,0;1.7713,-1.8195,0;
Duplicates	CHEMBL5193369_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p7.sdf