CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06654_p7 (5985)

Formula C₁₇H₂₀FN₂O₂

MW 303.36

InChIKey NEMGRZFTLSKBAP-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 57.46395

PM7_Total_Energy_ev -3780.18117

PM7_Electronic_Energy_ev -25170.45357

PM7_Dipole_Debye 21.31829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.703

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 345.22

PM7_COSMO_Volue_cubic_ang 373.01

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 11.703

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -7.782

PM7_Electronigativity_ev 7.782

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 7.722459066564652

OPENEYE_Name [(1~{S})-2-amino-1-methyl-2-oxo-ethyl]-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]ammonium

SMILES c1cc(cc(c1)F)COc2ccc(cc2)C[NH2+]C(C(=O)N)C

Canonical_SMILES NC(=O)[C@@H]([NH2+]Cc1ccc(cc1)OCc1cccc(c1)F)C

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

AuxInfo 1/1/N:14,1,2,7,3,4,5,6,8,15,16,17,9,10,12,11,13,22,18,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;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;;5.2088,-.0036,0;4.3435,1.5002,0;4.3376,-.505,0;3.4722,.9989,0;-.8675,1.5027,0;.8675,1.5027,0;5.2074,.9964,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;7.3089,3.3594,0;8.6744,2.9914,0;6.0741,1.4951,0;1.7328,-.0038,0;7.8076,2.4926,0;6.3089,3.3608,0;6.9409,1.9939,0;7.8101,4.2247,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.6418,-.2536,0;4.3449,2.0002,0;4.3383,-1.005,0;3.0403,1.2508,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.425,3.4248,0;8.9237,2.558,0;9.1077,3.2408,0;5.8247,1.9285,0;6.3235,1.0618,0;1.4822,-.4364,0;1.9834,.4289,0;8.057,2.0593,0;6.0582,2.9282,0;6.0595,3.7942,0;6.6915,2.4273,0;7.1902,1.5605,0;

Duplicates DB06654_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p7.sdf

Formula	C₁₇H₂₀FN₂O₂
MW	303.36
InChIKey	NEMGRZFTLSKBAP-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	57.46395
PM7_Total_Energy_ev	-3780.18117
PM7_Electronic_Energy_ev	-25170.45357
PM7_Dipole_Debye	21.31829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.703
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	345.22
PM7_COSMO_Volue_cubic_ang	373.01
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	11.703
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-7.782
PM7_Electronigativity_ev	7.782
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	7.722459066564652
OPENEYE_Name	[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)F)COc2ccc(cc2)C[NH2+]C(C(=O)N)C
Canonical_SMILES	NC(=O)[C@@H]([NH2+]Cc1ccc(cc1)OCc1cccc(c1)F)C
InChI	1/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/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)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/p+1/t12-/m0/s1
AuxInfo	1/1/N:14,1,2,7,3,4,5,6,8,15,16,17,9,10,12,11,13,22,18,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;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;;5.2088,-.0036,0;4.3435,1.5002,0;4.3376,-.505,0;3.4722,.9989,0;-.8675,1.5027,0;.8675,1.5027,0;5.2074,.9964,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;7.3089,3.3594,0;8.6744,2.9914,0;6.0741,1.4951,0;1.7328,-.0038,0;7.8076,2.4926,0;6.3089,3.3608,0;6.9409,1.9939,0;7.8101,4.2247,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.6418,-.2536,0;4.3449,2.0002,0;4.3383,-1.005,0;3.0403,1.2508,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.425,3.4248,0;8.9237,2.558,0;9.1077,3.2408,0;5.8247,1.9285,0;6.3235,1.0618,0;1.4822,-.4364,0;1.9834,.4289,0;8.057,2.0593,0;6.0582,2.9282,0;6.0595,3.7942,0;6.6915,2.4273,0;7.1902,1.5605,0;
Duplicates	DB06654_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p7.sdf