CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11706_p0 (9409)

Formula C₁₈H₁₉FN₂O₂

MW 314.36

InChIKey JESCETIFNOFKEU-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.7122

PSA 64.35

MR 89.0831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.13854

PM7_Total_Energy_ev -3895.75245

PM7_Electronic_Energy_ev -26940.09985

PM7_Dipole_Debye 3.02368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 338.27

PM7_COSMO_Volue_cubic_ang 372.01

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.365623593876841

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

SMILES c1ccc(c(c1)COc2ccc(cc2)C3CCC(N3)C(=O)N)F

Canonical_SMILES NC(=O)[C@@H]1CC[C@@H](N1)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)/f/h20H2

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)/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:42cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/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;/rC:-6.1914,4.194,0;-6.6977,5.0564,0;-2.1837,2.4618,0;-.6824,3.3314,0;-5.1914,4.1955,0;-2.6875,3.3316,0;-1.1862,4.2012,0;-6.1989,5.9291,0;-1.1837,2.4661,0;-4.6926,5.0682,0;-2.1913,4.2057,0;-5.1938,5.9394,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.6926,5.0696,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-2.6926,5.071,0;-4.6976,6.8076,0;-6.4395,3.7599,0;-7.1977,5.0535,0;-2.4324,2.028,0;-.1824,3.3314,0;-4.9401,3.7632,0;-3.1875,3.3294,0;-.9355,4.6339,0;-6.4521,6.3603,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-3.6933,5.5696,0;-3.6919,4.5696,0;.5,2.0426,0;3.0638,1.3829,0;3.0647,2.249,0;

Duplicates DB11706_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p0.sdf

Formula	C₁₈H₁₉FN₂O₂
MW	314.36
InChIKey	JESCETIFNOFKEU-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.7122
PSA	64.35
MR	89.0831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.13854
PM7_Total_Energy_ev	-3895.75245
PM7_Electronic_Energy_ev	-26940.09985
PM7_Dipole_Debye	3.02368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	338.27
PM7_COSMO_Volue_cubic_ang	372.01
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.365623593876841
OPENEYE_Name	(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)COc2ccc(cc2)C3CCC(N3)C(=O)N)F
Canonical_SMILES	NC(=O)[C@@H]1CC[C@@H](N1)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)/f/h20H2
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)/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:42cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/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;/rC:-6.1914,4.194,0;-6.6977,5.0564,0;-2.1837,2.4618,0;-.6824,3.3314,0;-5.1914,4.1955,0;-2.6875,3.3316,0;-1.1862,4.2012,0;-6.1989,5.9291,0;-1.1837,2.4661,0;-4.6926,5.0682,0;-2.1913,4.2057,0;-5.1938,5.9394,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.6926,5.0696,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-2.6926,5.071,0;-4.6976,6.8076,0;-6.4395,3.7599,0;-7.1977,5.0535,0;-2.4324,2.028,0;-.1824,3.3314,0;-4.9401,3.7632,0;-3.1875,3.3294,0;-.9355,4.6339,0;-6.4521,6.3603,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-3.6933,5.5696,0;-3.6919,4.5696,0;.5,2.0426,0;3.0638,1.3829,0;3.0647,2.249,0;
Duplicates	DB11706_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11706_p0.sdf