CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06127_p0 (5657)

Formula C₁₈H₂₆FN₃O₃

MW 351.42

InChIKey AKFNKZFJBFQFAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.02348

PSA 82.43

MR 92.9737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.791

PM7_Total_Energy_ev -4472.43495

PM7_Electronic_Energy_ev -35124.46099

PM7_Dipole_Debye 7.65025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev 0.564

PM7_COSMO_Area_square_ang 370.38

PM7_COSMO_Volue_cubic_ang 433.16

PM7_Electron_Affinity_ev -0.564

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 10.1

PM7_Global_Hardness_ev 5.05

PM7_Global_Softness_ev 0.19801980198019803

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.2625

PM7_Electrophilicity_ev 1.9924946534653465

OPENEYE_Name ethyl 4-[[2-[(2~{S},4~{S})-2-cyano-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

SMILES C(#N)C1CC(CN1C(=O)CNC23CCC(CC2)(CC3)C(=O)OCC)F

Canonical_SMILES CCOC(=O)[C@]12CC[C@](CC1)(CC2)NCC(=O)N1C[C@H](C[C@H]1C#N)F

InChI 1/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3

InChI_3D 1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17-,18+/m0/s1

AuxInfo 1/0/N:16,18,4,5,6,7,8,9,10,1,17,11,13,12,3,2,14,15,25,19,21,20,23,22,24/E:(3,4,5)(6,7,8)/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;s1s10;s10s11;s2s4s5s6;s7s8s9;;s3;s16;t1;s3s11s12;s15s17;d2;d3;s2s18;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s18;s18;s21;/rC:-1.9056,.241,0;6.3959,1.1484,0;.4993,2.5426,0;5.3329,2.6277,0;4.3233,.9437,0;5.531,3.0431,0;4.1307,3.3519,0;3.1071,1.6434,0;4.3149,3.7428,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;5.5291,1.6471,0;3.0966,3.0466,0;8.9948,.6524,0;1.3645,3.0439,0;8.128,1.1511,0;-2.8194,-.1652,0;.5008,1.5426,0;2.2298,3.5452,0;6.3975,.1484,0;-.3675,3.0413,0;7.2612,1.6497,0;1.9793,-.2095,0;5.4785,3.106,0;5.8323,2.6032,0;4.646,.5618,0;4.0028,.5599,0;5.7018,3.513,0;6.0234,2.9561,0;3.8761,3.7822,0;4.4856,3.704,0;2.9377,1.173,0;2.6142,1.7275,0;3.9944,4.1266,0;4.6364,4.1257,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;9.2441,1.0858,0;8.7454,.219,0;9.4282,.403,0;1.1139,3.4766,0;1.6152,2.6113,0;7.8786,.7177,0;8.3773,1.5845,0;2.229,4.0452,0;

Duplicates DB06127_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p0.sdf

Formula	C₁₈H₂₆FN₃O₃
MW	351.42
InChIKey	AKFNKZFJBFQFAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.02348
PSA	82.43
MR	92.9737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.791
PM7_Total_Energy_ev	-4472.43495
PM7_Electronic_Energy_ev	-35124.46099
PM7_Dipole_Debye	7.65025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	0.564
PM7_COSMO_Area_square_ang	370.38
PM7_COSMO_Volue_cubic_ang	433.16
PM7_Electron_Affinity_ev	-0.564
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	10.1
PM7_Global_Hardness_ev	5.05
PM7_Global_Softness_ev	0.19801980198019803
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.2625
PM7_Electrophilicity_ev	1.9924946534653465
OPENEYE_Name	ethyl 4-[[2-[(2~{S},4~{S})-2-cyano-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILES	C(#N)C1CC(CN1C(=O)CNC23CCC(CC2)(CC3)C(=O)OCC)F
Canonical_SMILES	CCOC(=O)[C@]12CC[C@](CC1)(CC2)NCC(=O)N1C[C@H](C[C@H]1C#N)F
InChI	1/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3
InChI_3D	1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17-,18+/m0/s1
AuxInfo	1/0/N:16,18,4,5,6,7,8,9,10,1,17,11,13,12,3,2,14,15,25,19,21,20,23,22,24/E:(3,4,5)(6,7,8)/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;s1s10;s10s11;s2s4s5s6;s7s8s9;;s3;s16;t1;s3s11s12;s15s17;d2;d3;s2s18;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s18;s18;s21;/rC:-1.9056,.241,0;6.3959,1.1484,0;.4993,2.5426,0;5.3329,2.6277,0;4.3233,.9437,0;5.531,3.0431,0;4.1307,3.3519,0;3.1071,1.6434,0;4.3149,3.7428,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;5.5291,1.6471,0;3.0966,3.0466,0;8.9948,.6524,0;1.3645,3.0439,0;8.128,1.1511,0;-2.8194,-.1652,0;.5008,1.5426,0;2.2298,3.5452,0;6.3975,.1484,0;-.3675,3.0413,0;7.2612,1.6497,0;1.9793,-.2095,0;5.4785,3.106,0;5.8323,2.6032,0;4.646,.5618,0;4.0028,.5599,0;5.7018,3.513,0;6.0234,2.9561,0;3.8761,3.7822,0;4.4856,3.704,0;2.9377,1.173,0;2.6142,1.7275,0;3.9944,4.1266,0;4.6364,4.1257,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;9.2441,1.0858,0;8.7454,.219,0;9.4282,.403,0;1.1139,3.4766,0;1.6152,2.6113,0;7.8786,.7177,0;8.3773,1.5845,0;2.229,4.0452,0;
Duplicates	DB06127_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p0.sdf