CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107182 (7640)

Formula C₁₈H₃₄FNO₂

MW 315.47

InChIKey MTHULKGLWWMNNJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

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 4.86

logP 4.6895

PSA 49.33

MR 92.3805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.62317

PM7_Total_Energy_ev -3913.69135

PM7_Electronic_Energy_ev -31275.41987

PM7_Dipole_Debye 6.384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 0.681

PM7_COSMO_Area_square_ang 372.82

PM7_COSMO_Volue_cubic_ang 450.76

PM7_Electron_Affinity_ev -0.681

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 1.907591918993315

OPENEYE_Name ~{N}-[(~{E},1~{S},2~{R})-2-fluoro-1-(hydroxymethyl)undec-3-enyl]hexanamide

SMILES C(=CC(C(CO)NC(=O)CCCCC)F)CCCCCCC

Canonical_SMILES CCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCC)CO)F

InChI 1/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/b13-12+/t16-,17+/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,15,14,10,6,11,1,2,7,16,17,18,3,22,19,21,20/F:m/rA:56cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8s11;s9;s10;s13s14;;s2;s16s17;s3s18;d3;s16;s17;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;/rC:;-.5,-.866,0;-3.366,-2.366,0;-3.366,-7.366,0;-3.5,6.0622,0;-.5,.866,0;-3.366,-3.366,0;-3.366,-6.366,0;-3,5.1962,0;-1,1.7321,0;-3.366,-4.366,0;-3.366,-5.366,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.2321,-1.866,0;-4.5,-.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-3.866,-7.366,0;-2.866,-7.366,0;-3.366,-7.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-3.866,-3.366,0;-2.866,-3.366,0;-2.866,-6.366,0;-3.866,-6.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-3.866,-4.366,0;-2.866,-4.366,0;-2.866,-5.366,0;-3.866,-5.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5,-.366,0;-3.5,-1.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.067,-2.116,0;-4.75,-.433,0;

Duplicates CHEMBL107182;CHEMBL110430

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107182.sdf

Formula	C₁₈H₃₄FNO₂
MW	315.47
InChIKey	MTHULKGLWWMNNJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
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	4.86
logP	4.6895
PSA	49.33
MR	92.3805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.62317
PM7_Total_Energy_ev	-3913.69135
PM7_Electronic_Energy_ev	-31275.41987
PM7_Dipole_Debye	6.384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	0.681
PM7_COSMO_Area_square_ang	372.82
PM7_COSMO_Volue_cubic_ang	450.76
PM7_Electron_Affinity_ev	-0.681
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	1.907591918993315
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-fluoro-1-(hydroxymethyl)undec-3-enyl]hexanamide
SMILES	C(=CC(C(CO)NC(=O)CCCCC)F)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCC)CO)F
InChI	1/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/b13-12+/t16-,17+/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,15,14,10,6,11,1,2,7,16,17,18,3,22,19,21,20/F:m/rA:56cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8s11;s9;s10;s13s14;;s2;s16s17;s3s18;d3;s16;s17;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;/rC:;-.5,-.866,0;-3.366,-2.366,0;-3.366,-7.366,0;-3.5,6.0622,0;-.5,.866,0;-3.366,-3.366,0;-3.366,-6.366,0;-3,5.1962,0;-1,1.7321,0;-3.366,-4.366,0;-3.366,-5.366,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.2321,-1.866,0;-4.5,-.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-3.866,-7.366,0;-2.866,-7.366,0;-3.366,-7.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-3.866,-3.366,0;-2.866,-3.366,0;-2.866,-6.366,0;-3.866,-6.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-3.866,-4.366,0;-2.866,-4.366,0;-2.866,-5.366,0;-3.866,-5.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5,-.366,0;-3.5,-1.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.067,-2.116,0;-4.75,-.433,0;
Duplicates	CHEMBL107182;CHEMBL110430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107182.sdf