CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193369_p0 (2535855)

Formula C₁₅H₁₉FN₂O₂

MW 278.33

InChIKey UBQNUYCYKMRRNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.7679

PSA 32.78

MR 81.607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.69422

PM7_Total_Energy_ev -3527.05757

PM7_Electronic_Energy_ev -25309.71125

PM7_Dipole_Debye 8.17048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 282.65

PM7_COSMO_Volue_cubic_ang 330.32

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.299781185860889

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

SMILES c1cc(cc2c1CN(CCC3N2C(=O)OC3)C(C)C)F

Canonical_SMILES Fc1ccc2c(c1)N1[C@@H](CCN(C2)C(C)C)COC1=O

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

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/t13-/m0/s1

AuxInfo 1/0/N:13,14,1,2,9,10,3,8,11,15,4,6,12,5,7,20,17,16,18,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/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;/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;1.8638,-3.4488,0;1.0029,-2.3268,0;1.9943,-2.4574,0;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;1.3681,-3.3836,0;2.3595,-3.5141,0;1.7985,-3.9445,0;.9376,-2.8226,0;1.0681,-1.8311,0;.5071,-2.2616,0;2.49,-2.5226,0;

Duplicates CHEMBL5193369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p0.sdf

Formula	C₁₅H₁₉FN₂O₂
MW	278.33
InChIKey	UBQNUYCYKMRRNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.7679
PSA	32.78
MR	81.607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.69422
PM7_Total_Energy_ev	-3527.05757
PM7_Electronic_Energy_ev	-25309.71125
PM7_Dipole_Debye	8.17048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	282.65
PM7_COSMO_Volue_cubic_ang	330.32
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.299781185860889
OPENEYE_Name	(6~{S},9~{R})-14-fluoro-9-isopropyl-4-oxa-2,9-diazatricyclo[9.4.0.0^{2,6}]pentadeca-1(11),12,14-trien-3-one
SMILES	c1cc(cc2c1CN(CCC3N2C(=O)OC3)C(C)C)F
Canonical_SMILES	Fc1ccc2c(c1)N1[C@@H](CCN(C2)C(C)C)COC1=O
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
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/t13-/m0/s1
AuxInfo	1/0/N:13,14,1,2,9,10,3,8,11,15,4,6,12,5,7,20,17,16,18,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/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;/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;1.8638,-3.4488,0;1.0029,-2.3268,0;1.9943,-2.4574,0;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;1.3681,-3.3836,0;2.3595,-3.5141,0;1.7985,-3.9445,0;.9376,-2.8226,0;1.0681,-1.8311,0;.5071,-2.2616,0;2.49,-2.5226,0;
Duplicates	CHEMBL5193369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193369_p0.sdf