CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196992 (2539839)

Formula C₁₇H₂₂FNO₂

MW 291.37

InChIKey YHMMSZXEGXLWGA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 4.4141

PSA 38.33

MR 83.3667

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.51878

PM7_Total_Energy_ev -3625.8194

PM7_Electronic_Energy_ev -22397.4284

PM7_Dipole_Debye 2.82002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 366.25

PM7_COSMO_Volue_cubic_ang 382.48

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.296248923058514

OPENEYE_Name (2~{E},4~{E})-5-(4-fluorophenyl)-~{N}-hexoxy-penta-2,4-dienamide

SMILES c1cc(ccc1C=CC=CC(=O)NOCCCCCC)F

Canonical_SMILES CCCCCCONC(=O)/C=C/C=C/c1ccc(cc1)F

InChI 1/C17H22FNO2/c1-2-3-4-7-14-21-19-17(20)9-6-5-8-15-10-12-16(18)13-11-15/h5-6,8-13H,2-4,7,14H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H22FNO2/c1-2-3-4-7-14-21-19-17(20)9-6-5-8-15-10-12-16(18)13-11-15/h5-6,8-13H,2-4,7,14H2,1H3,(H,19,20)/b8-5+,9-6+

AuxInfo 1/1/N:12,13,14,15,8,9,16,7,10,1,2,3,4,17,5,6,11,21,18,19,20/E:(10,11)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;s12;s13;s14;s15;s16;s11;d11;s17s18;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-1.7321,-3,0;-1.732,-4,0;-7.7942,-8.5,0;-6.9282,-8,0;-6.0622,-7.5,0;-5.1962,-7,0;-4.3301,-6.5,0;-3.4641,-6,0;-2.5981,-4.5,0;-.866,-4.5,0;-2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-.433,-2.75,0;-2.1651,-2.75,0;-8.0442,-8.067,0;-7.5442,-8.933,0;-8.2272,-8.75,0;-6.6782,-8.433,0;-7.1782,-7.567,0;-5.8122,-7.933,0;-6.3122,-7.067,0;-4.9462,-7.433,0;-5.4462,-6.567,0;-4.0801,-6.933,0;-4.5801,-6.067,0;-3.2141,-6.433,0;-3.7141,-5.567,0;-3.0311,-4.25,0;

Duplicates CHEMBL5196992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196992.sdf

Formula	C₁₇H₂₂FNO₂
MW	291.37
InChIKey	YHMMSZXEGXLWGA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	4.4141
PSA	38.33
MR	83.3667
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.51878
PM7_Total_Energy_ev	-3625.8194
PM7_Electronic_Energy_ev	-22397.4284
PM7_Dipole_Debye	2.82002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	366.25
PM7_COSMO_Volue_cubic_ang	382.48
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.296248923058514
OPENEYE_Name	(2~{E},4~{E})-5-(4-fluorophenyl)-~{N}-hexoxy-penta-2,4-dienamide
SMILES	c1cc(ccc1C=CC=CC(=O)NOCCCCCC)F
Canonical_SMILES	CCCCCCONC(=O)/C=C/C=C/c1ccc(cc1)F
InChI	1/C17H22FNO2/c1-2-3-4-7-14-21-19-17(20)9-6-5-8-15-10-12-16(18)13-11-15/h5-6,8-13H,2-4,7,14H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H22FNO2/c1-2-3-4-7-14-21-19-17(20)9-6-5-8-15-10-12-16(18)13-11-15/h5-6,8-13H,2-4,7,14H2,1H3,(H,19,20)/b8-5+,9-6+
AuxInfo	1/1/N:12,13,14,15,8,9,16,7,10,1,2,3,4,17,5,6,11,21,18,19,20/E:(10,11)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;s12;s13;s14;s15;s16;s11;d11;s17s18;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-1.7321,-3,0;-1.732,-4,0;-7.7942,-8.5,0;-6.9282,-8,0;-6.0622,-7.5,0;-5.1962,-7,0;-4.3301,-6.5,0;-3.4641,-6,0;-2.5981,-4.5,0;-.866,-4.5,0;-2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-.433,-2.75,0;-2.1651,-2.75,0;-8.0442,-8.067,0;-7.5442,-8.933,0;-8.2272,-8.75,0;-6.6782,-8.433,0;-7.1782,-7.567,0;-5.8122,-7.933,0;-6.3122,-7.067,0;-4.9462,-7.433,0;-5.4462,-6.567,0;-4.0801,-6.933,0;-4.5801,-6.067,0;-3.2141,-6.433,0;-3.7141,-5.567,0;-3.0311,-4.25,0;
Duplicates	CHEMBL5196992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196992.sdf