CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11706_p7 (9410)

Formula C₁₈H₂₀FN₂O₂

MW 315.37

InChIKey JESCETIFNOFKEU-TXUXZXBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 2.7

logP 3.9264

PSA 68.93

MR 90.0458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.80541

PM7_Total_Energy_ev -3902.99282

PM7_Electronic_Energy_ev -27305.64717

PM7_Dipole_Debye 20.00654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 341.54

PM7_COSMO_Volue_cubic_ang 376.71

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -7.646

PM7_Electronigativity_ev 7.646

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 7.394550467998988

OPENEYE_Name (2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-1-ium-2-carboxamide

SMILES c1ccc(c(c1)COc2ccc(cc2)C3CCC([NH2+]3)C(=O)N)F

Canonical_SMILES NC(=O)[C@@H]1CC[C@@H]([NH2+]1)c1ccc(cc1)OCc1ccccc1F

InChI 1/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/p+1/fC18H20FN2O2/h21H,20H2/q+1

InChI_3D 1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/p+1/t16-,17+/m1/s1

AuxInfo 1/1/N:1,2,5,8,3,4,6,7,14,15,18,9,10,11,12,16,17,13,23,20,19,21,22/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;;s14;s9s14;s13s15;s10;s16s17;s13;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s19;/rC:-4.1572,-4.5542,0;-5.0686,-4.9657,0;-2.0079,-.7538,0;-2.7126,.8316,0;-4.0521,-3.5597,0;-2.9264,-1.1621,0;-3.6312,.4233,0;-5.8833,-4.3768,0;-1.9056,.241,0;-4.8668,-2.9707,0;-3.7427,-.5756,0;-5.7864,-3.3763,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7616,-1.9763,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;-4.6565,-.9818,0;-6.5968,-2.7904,0;-3.752,-4.8471,0;-5.119,-5.4632,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-3.5956,-3.3559,0;-2.9775,-1.6595,0;-4.0346,.7186,0;-6.3389,-4.5826,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-5.2589,-1.9237,0;-4.2644,-2.0288,0;.1654,1.9134,0;3.4395,2.0321,0;3.4404,2.8981,0;.835,1.9145,0;

Duplicates DB11706_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p7.sdf

Formula	C₁₈H₂₀FN₂O₂
MW	315.37
InChIKey	JESCETIFNOFKEU-TXUXZXBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	2.7
logP	3.9264
PSA	68.93
MR	90.0458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.80541
PM7_Total_Energy_ev	-3902.99282
PM7_Electronic_Energy_ev	-27305.64717
PM7_Dipole_Debye	20.00654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	341.54
PM7_COSMO_Volue_cubic_ang	376.71
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-7.646
PM7_Electronigativity_ev	7.646
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	7.394550467998988
OPENEYE_Name	(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1ccc(c(c1)COc2ccc(cc2)C3CCC([NH2+]3)C(=O)N)F
Canonical_SMILES	NC(=O)[C@@H]1CC[C@@H]([NH2+]1)c1ccc(cc1)OCc1ccccc1F
InChI	1/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/p+1/fC18H20FN2O2/h21H,20H2/q+1
InChI_3D	1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/p+1/t16-,17+/m1/s1
AuxInfo	1/1/N:1,2,5,8,3,4,6,7,14,15,18,9,10,11,12,16,17,13,23,20,19,21,22/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;;s14;s9s14;s13s15;s10;s16s17;s13;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s19;/rC:-4.1572,-4.5542,0;-5.0686,-4.9657,0;-2.0079,-.7538,0;-2.7126,.8316,0;-4.0521,-3.5597,0;-2.9264,-1.1621,0;-3.6312,.4233,0;-5.8833,-4.3768,0;-1.9056,.241,0;-4.8668,-2.9707,0;-3.7427,-.5756,0;-5.7864,-3.3763,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7616,-1.9763,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;-4.6565,-.9818,0;-6.5968,-2.7904,0;-3.752,-4.8471,0;-5.119,-5.4632,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-3.5956,-3.3559,0;-2.9775,-1.6595,0;-4.0346,.7186,0;-6.3389,-4.5826,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-5.2589,-1.9237,0;-4.2644,-2.0288,0;.1654,1.9134,0;3.4395,2.0321,0;3.4404,2.8981,0;.835,1.9145,0;
Duplicates	DB11706_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p7.sdf