CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07779_p0 (7256)

Formula C₂₂H₂₆FN₃O₂

MW 383.47

InChIKey ANQHSFFUNMTTRS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.5357

PSA 75.43

MR 109.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.75785

PM7_Total_Energy_ev -4668.25109

PM7_Electronic_Energy_ev -39384.44424

PM7_Dipole_Debye 8.27279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 388.7

PM7_COSMO_Volue_cubic_ang 478.94

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.5725726791061967

OPENEYE_Name ~{N}-[[(2~{S})-1-[(3~{R})-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide

SMILES c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)N

Canonical_SMILES N[C@H](Cc1ccccc1F)CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1

InChI 1/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/f/h25H

InChI_3D 1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,15,6,7,8,16,9,17,19,20,21,10,11,22,18,12,14,13,28,24,25,23,27,26/E:(2,3)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;;s15;s15;s16;s11;s14;s18;s19s20;s14s17s18;s22;s13s21;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;/rC:6.6744,-2.395,0;6.5745,-1.4,0;5.866,-2.9838,0;-3.8332,6.0412,0;-4.7015,5.545,0;5.6569,-.9895,0;4.9485,-2.5733,0;-2.9665,5.5425,0;-4.7029,4.5398,0;4.8392,-1.5741,0;-2.9679,4.5373,0;-3.8361,4.0308,0;3.9264,-1.1658,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1011,4.0386,0;-.3675,3.0413,0;2.9108,.2372,0;-1.2343,3.54,0;.5008,1.5426,0;-1.733,2.6732,0;3.8236,-.1711,0;3.1164,-1.7522,0;1.3645,3.0439,0;-3.8375,3.0308,0;7.1308,-2.5992,0;6.9799,-1.1074,0;5.9182,-3.481,0;-3.8325,6.5412,0;-5.1337,5.7962,0;5.607,-.492,0;4.5443,-2.8677,0;-2.5334,5.7925,0;-5.137,4.2917,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.6169,2.6079,0;-.1182,3.4747,0;2.7066,-.2192,0;3.1149,.6937,0;-.985,3.9733,0;-2.233,2.6724,0;-1.4823,2.2405,0;4.2286,.1221,0;

Duplicates DB07779_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p0.sdf

Formula	C₂₂H₂₆FN₃O₂
MW	383.47
InChIKey	ANQHSFFUNMTTRS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.5357
PSA	75.43
MR	109.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.75785
PM7_Total_Energy_ev	-4668.25109
PM7_Electronic_Energy_ev	-39384.44424
PM7_Dipole_Debye	8.27279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	388.7
PM7_COSMO_Volue_cubic_ang	478.94
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.5725726791061967
OPENEYE_Name	~{N}-[[(2~{S})-1-[(3~{R})-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)N
Canonical_SMILES	N[C@H](Cc1ccccc1F)CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1
InChI	1/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/f/h25H
InChI_3D	1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,15,6,7,8,16,9,17,19,20,21,10,11,22,18,12,14,13,28,24,25,23,27,26/E:(2,3)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;;s15;s15;s16;s11;s14;s18;s19s20;s14s17s18;s22;s13s21;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;/rC:6.6744,-2.395,0;6.5745,-1.4,0;5.866,-2.9838,0;-3.8332,6.0412,0;-4.7015,5.545,0;5.6569,-.9895,0;4.9485,-2.5733,0;-2.9665,5.5425,0;-4.7029,4.5398,0;4.8392,-1.5741,0;-2.9679,4.5373,0;-3.8361,4.0308,0;3.9264,-1.1658,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1011,4.0386,0;-.3675,3.0413,0;2.9108,.2372,0;-1.2343,3.54,0;.5008,1.5426,0;-1.733,2.6732,0;3.8236,-.1711,0;3.1164,-1.7522,0;1.3645,3.0439,0;-3.8375,3.0308,0;7.1308,-2.5992,0;6.9799,-1.1074,0;5.9182,-3.481,0;-3.8325,6.5412,0;-5.1337,5.7962,0;5.607,-.492,0;4.5443,-2.8677,0;-2.5334,5.7925,0;-5.137,4.2917,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.6169,2.6079,0;-.1182,3.4747,0;2.7066,-.2192,0;3.1149,.6937,0;-.985,3.9733,0;-2.233,2.6724,0;-1.4823,2.2405,0;4.2286,.1221,0;
Duplicates	DB07779_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p0.sdf