CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06649_p7 (5981)

Formula C₁₇H₂₀FN₂O₂

MW 303.36

InChIKey BHJIBOFHEFDSAU-FURBEJTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.0422

PSA 68.93

MR 83.7328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.22665

PM7_Total_Energy_ev -3780.18915

PM7_Electronic_Energy_ev -25359.55227

PM7_Dipole_Debye 19.64353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.648

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 342.88

PM7_COSMO_Volue_cubic_ang 371.83

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 11.648

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 7.688431060994362

OPENEYE_Name [(1~{S})-2-amino-1-methyl-2-oxo-ethyl]-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)COc2ccc(cc2)C[NH2+]C(C(=O)N)C)F

Canonical_SMILES NC(=O)[C@@H]([NH2+]Cc1ccc(cc1)OCc1ccccc1F)C

InChI 1/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/p+1/fC17H20FN2O2/h20H,19H2/q+1

InChI_3D 1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/p+1/t12-/m0/s1

AuxInfo 1/1/N:14,1,2,3,8,4,5,6,7,15,16,17,9,10,11,12,13,22,18,19,20,21/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;s9;s10;s13s14;s13;s15s17;d13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7424,5.013,0;3.4774,5.0079,0;1.7394,4.0078,0;3.4744,4.0027,0;-.8675,1.5027,0;2.6114,5.508,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;3.6202,8.505,0;2.6232,9.508,0;2.6143,6.508,0;1.735,2.0001,0;2.6202,8.508,0;4.1177,7.6375,0;2.6173,7.508,0;4.1228,9.3696,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3105,5.2649,0;3.9108,5.2573,0;1.305,3.7604,0;3.9075,3.7527,0;-1.3012,1.7514,0;3.1232,9.5065,0;2.1232,9.5094,0;2.6247,10.008,0;3.1143,6.5065,0;2.1143,6.5094,0;1.9837,1.5664,0;1.4863,2.4339,0;2.1202,8.5094,0;4.6177,7.636,0;3.8664,7.2052,0;3.1173,7.5065,0;2.1173,7.5094,0;

Duplicates DB06649_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p7.sdf

Formula	C₁₇H₂₀FN₂O₂
MW	303.36
InChIKey	BHJIBOFHEFDSAU-FURBEJTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.0422
PSA	68.93
MR	83.7328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.22665
PM7_Total_Energy_ev	-3780.18915
PM7_Electronic_Energy_ev	-25359.55227
PM7_Dipole_Debye	19.64353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.648
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	342.88
PM7_COSMO_Volue_cubic_ang	371.83
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	11.648
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	7.688431060994362
OPENEYE_Name	[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)COc2ccc(cc2)C[NH2+]C(C(=O)N)C)F
Canonical_SMILES	NC(=O)[C@@H]([NH2+]Cc1ccc(cc1)OCc1ccccc1F)C
InChI	1/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/p+1/fC17H20FN2O2/h20H,19H2/q+1
InChI_3D	1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/p+1/t12-/m0/s1
AuxInfo	1/1/N:14,1,2,3,8,4,5,6,7,15,16,17,9,10,11,12,13,22,18,19,20,21/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;s9;s10;s13s14;s13;s15s17;d13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7424,5.013,0;3.4774,5.0079,0;1.7394,4.0078,0;3.4744,4.0027,0;-.8675,1.5027,0;2.6114,5.508,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;3.6202,8.505,0;2.6232,9.508,0;2.6143,6.508,0;1.735,2.0001,0;2.6202,8.508,0;4.1177,7.6375,0;2.6173,7.508,0;4.1228,9.3696,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3105,5.2649,0;3.9108,5.2573,0;1.305,3.7604,0;3.9075,3.7527,0;-1.3012,1.7514,0;3.1232,9.5065,0;2.1232,9.5094,0;2.6247,10.008,0;3.1143,6.5065,0;2.1143,6.5094,0;1.9837,1.5664,0;1.4863,2.4339,0;2.1202,8.5094,0;4.6177,7.636,0;3.8664,7.2052,0;3.1173,7.5065,0;2.1173,7.5094,0;
Duplicates	DB06649_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p7.sdf