CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106811 (7223)

Formula C₁₄H₂₈FNO₂

MW 261.38

InChIKey NPQLZBHGHYIIAJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.3531

PSA 49.33

MR 73.6265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.13282

PM7_Total_Energy_ev -3341.83801

PM7_Electronic_Energy_ev -21986.2112

PM7_Dipole_Debye 3.51728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev 1.411

PM7_COSMO_Area_square_ang 341.48

PM7_COSMO_Volue_cubic_ang 360.43

PM7_Electron_Affinity_ev -1.411

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 11.154

PM7_Global_Hardness_ev 5.577

PM7_Global_Softness_ev 0.1793078716155639

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -1.39425

PM7_Electrophilicity_ev 1.555993903532365

OPENEYE_Name ~{N}-[(1~{S},2~{S})-2-fluoro-1-(hydroxymethyl)undecyl]acetamide

SMILES C(=O)(C)NC(CO)C(CCCCCCCCC)F

Canonical_SMILES CCCCCCCCC[C@@H]([C@@H](NC(=O)C)CO)F

InChI 1/C14H28FNO2/c1-3-4-5-6-7-8-9-10-13(15)14(11-17)16-12(2)18/h13-14,17H,3-11H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H28FNO2/c1-3-4-5-6-7-8-9-10-13(15)14(11-17)16-12(2)18/h13-14,17H,3-11H2,1-2H3,(H,16,18)/t13-,14-/m0/s1

AuxInfo 1/1/N:3,2,4,5,6,7,8,9,10,11,12,1,14,13,18,15,17,16/F:m/rA:46cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;;s12;s11s13;s1s13;d1;s12;s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:;-.5,-.866,0;-8.6603,6.732,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-8.9103,6.299,0;-8.4103,7.1651,0;-9.0933,6.982,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;

Duplicates CHEMBL106811

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106811.sdf

Formula	C₁₄H₂₈FNO₂
MW	261.38
InChIKey	NPQLZBHGHYIIAJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.3531
PSA	49.33
MR	73.6265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.13282
PM7_Total_Energy_ev	-3341.83801
PM7_Electronic_Energy_ev	-21986.2112
PM7_Dipole_Debye	3.51728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	1.411
PM7_COSMO_Area_square_ang	341.48
PM7_COSMO_Volue_cubic_ang	360.43
PM7_Electron_Affinity_ev	-1.411
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	11.154
PM7_Global_Hardness_ev	5.577
PM7_Global_Softness_ev	0.1793078716155639
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-1.39425
PM7_Electrophilicity_ev	1.555993903532365
OPENEYE_Name	~{N}-[(1~{S},2~{S})-2-fluoro-1-(hydroxymethyl)undecyl]acetamide
SMILES	C(=O)(C)NC(CO)C(CCCCCCCCC)F
Canonical_SMILES	CCCCCCCCC[C@@H]([C@@H](NC(=O)C)CO)F
InChI	1/C14H28FNO2/c1-3-4-5-6-7-8-9-10-13(15)14(11-17)16-12(2)18/h13-14,17H,3-11H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H28FNO2/c1-3-4-5-6-7-8-9-10-13(15)14(11-17)16-12(2)18/h13-14,17H,3-11H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
AuxInfo	1/1/N:3,2,4,5,6,7,8,9,10,11,12,1,14,13,18,15,17,16/F:m/rA:46cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;;s12;s11s13;s1s13;d1;s12;s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:;-.5,-.866,0;-8.6603,6.732,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-8.9103,6.299,0;-8.4103,7.1651,0;-9.0933,6.982,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;
Duplicates	CHEMBL106811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106811.sdf