CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07779_p7 (7257)

Formula C₂₂H₂₇FN₃O₂

MW 384.47

InChIKey ANQHSFFUNMTTRS-RUUHABLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.1186

PSA 77.05

MR 111.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.65847

PM7_Total_Energy_ev -4675.33079

PM7_Electronic_Energy_ev -39993.54645

PM7_Dipole_Debye 21.36019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.443

PM7_LUMO_Energy_ev -3.553

PM7_COSMO_Area_square_ang 386.81

PM7_COSMO_Volue_cubic_ang 479.96

PM7_Electron_Affinity_ev 3.553

PM7_Ionization_Energy_ev 11.443

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -7.498

PM7_Electronigativity_ev 7.498

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 7.125475792141952

OPENEYE_Name [(1~{R})-3-[(2~{S})-2-(benzamidomethyl)pyrrolidin-1-yl]-1-[(2-fluorophenyl)methyl]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)[NH3+]

Canonical_SMILES [NH3+][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)/p+1/fC22H27FN3O2/h24-25H/q+1

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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:6.6744,-2.395,0;6.5745,-1.4,0;5.866,-2.9838,0;5.6954,4.5454,0;5.6998,5.5454,0;5.6569,-.9895,0;4.9485,-2.5733,0;4.8301,4.0441,0;4.8299,6.0492,0;4.8392,-1.5741,0;3.9603,4.5479,0;3.9558,5.553,0;3.9264,-1.1658,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0951,4.0466,0;1.3645,3.0439,0;2.9108,.2372,0;2.2298,3.5452,0;.5008,1.5426,0;2.7311,2.68,0;3.8236,-.1711,0;3.1164,-1.7522,0;-.3675,3.0413,0;3.0905,6.0543,0;7.1308,-2.5992,0;6.9799,-1.1074,0;5.9182,-3.481,0;6.1281,4.2947,0;6.1335,5.7941,0;5.607,-.492,0;4.5443,-2.8677,0;4.8301,3.5441,0;4.8321,6.5492,0;.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;3.3457,3.6139,0;2.8444,4.4792,0;1.1139,3.4766,0;1.6152,2.6113,0;2.7066,-.2192,0;3.1149,.6937,0;1.9791,3.9779,0;3.1637,2.9306,0;2.2985,2.4293,0;4.2286,.1221,0;2.9818,2.2474,0;

Duplicates DB07779_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p7.sdf

Formula	C₂₂H₂₇FN₃O₂
MW	384.47
InChIKey	ANQHSFFUNMTTRS-RUUHABLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.1186
PSA	77.05
MR	111.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.65847
PM7_Total_Energy_ev	-4675.33079
PM7_Electronic_Energy_ev	-39993.54645
PM7_Dipole_Debye	21.36019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.443
PM7_LUMO_Energy_ev	-3.553
PM7_COSMO_Area_square_ang	386.81
PM7_COSMO_Volue_cubic_ang	479.96
PM7_Electron_Affinity_ev	3.553
PM7_Ionization_Energy_ev	11.443
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-7.498
PM7_Electronigativity_ev	7.498
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	7.125475792141952
OPENEYE_Name	[(1~{R})-3-[(2~{S})-2-(benzamidomethyl)pyrrolidin-1-yl]-1-[(2-fluorophenyl)methyl]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)[NH3+]
Canonical_SMILES	[NH3+][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)/p+1/fC22H27FN3O2/h24-25H/q+1
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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:6.6744,-2.395,0;6.5745,-1.4,0;5.866,-2.9838,0;5.6954,4.5454,0;5.6998,5.5454,0;5.6569,-.9895,0;4.9485,-2.5733,0;4.8301,4.0441,0;4.8299,6.0492,0;4.8392,-1.5741,0;3.9603,4.5479,0;3.9558,5.553,0;3.9264,-1.1658,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0951,4.0466,0;1.3645,3.0439,0;2.9108,.2372,0;2.2298,3.5452,0;.5008,1.5426,0;2.7311,2.68,0;3.8236,-.1711,0;3.1164,-1.7522,0;-.3675,3.0413,0;3.0905,6.0543,0;7.1308,-2.5992,0;6.9799,-1.1074,0;5.9182,-3.481,0;6.1281,4.2947,0;6.1335,5.7941,0;5.607,-.492,0;4.5443,-2.8677,0;4.8301,3.5441,0;4.8321,6.5492,0;.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;3.3457,3.6139,0;2.8444,4.4792,0;1.1139,3.4766,0;1.6152,2.6113,0;2.7066,-.2192,0;3.1149,.6937,0;1.9791,3.9779,0;3.1637,2.9306,0;2.2985,2.4293,0;4.2286,.1221,0;2.9818,2.2474,0;
Duplicates	DB07779_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07779_p7.sdf