CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105126_s0_p0 (5327)

Formula C₂₁H₂₈FNO₂

MW 345.46

InChIKey MPIGQJPURLUCMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.9467

PSA 49.33

MR 98.7585

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.80828

PM7_Total_Energy_ev -4198.86659

PM7_Electronic_Energy_ev -33190.66364

PM7_Dipole_Debye 3.41856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 392.56

PM7_COSMO_Volue_cubic_ang 446.17

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 2.5794793939053187

OPENEYE_Name (1~{R})-1-cyclohexyl-7-(ethylamino)-1-(4-fluorophenyl)-1-hydroxy-hept-5-yn-2-one

SMILES C(#CCNCC)CCC(=O)C(c1ccc(cc1)F)(C2CCCCC2)O

Canonical_SMILES CCNCC#CCCC(=O)[C@](c1ccc(cc1)F)(C1CCCCC1)O

InChI 1/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3

InChI_3D 1S/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:16,20,10,1,11,12,17,2,13,14,19,3,4,5,6,18,15,7,8,9,21,25,22,23,24/E:(5,6)(9,10)(12,13)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s7s9s15;s18s20;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:3.2321,-1.616,0;4.0981,-1.116,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1.2953,-5.0375,0;-1.6382,-4.0981,0;-.3113,-5.216,0;-.9906,-3.3294,0;.3363,-4.4472,0;0,-3.5,0;5.8301,1.884,0;2.366,-2.116,0;4.9641,-.616,0;1.5,-2.616,0;5.8301,.884,0;0,-1.75,0;5.8301,-.116,0;1.5,-.884,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-5.5375,0;-1.7878,-5.1238,0;-2.0712,-4.3481,0;-1.9592,-3.7148,0;.121,-5.4672,0;-.4841,-5.6851,0;-1.4236,-3.0794,0;-.8205,-2.8592,0;.7708,-4.1998,0;.6562,-4.8315,0;.4927,-3.4151,0;5.3301,1.884,0;6.3301,1.884,0;5.8301,2.384,0;2.616,-2.549,0;2.116,-1.683,0;4.7141,-.183,0;5.2141,-1.049,0;1.75,-3.049,0;1.067,-2.866,0;6.3301,.884,0;5.3301,.884,0;6.2631,-.366,0;-1.25,-1.317,0;

Duplicates CHEMBL105126_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p0.sdf

Formula	C₂₁H₂₈FNO₂
MW	345.46
InChIKey	MPIGQJPURLUCMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.9467
PSA	49.33
MR	98.7585
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.80828
PM7_Total_Energy_ev	-4198.86659
PM7_Electronic_Energy_ev	-33190.66364
PM7_Dipole_Debye	3.41856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	392.56
PM7_COSMO_Volue_cubic_ang	446.17
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	2.5794793939053187
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-(ethylamino)-1-(4-fluorophenyl)-1-hydroxy-hept-5-yn-2-one
SMILES	C(#CCNCC)CCC(=O)C(c1ccc(cc1)F)(C2CCCCC2)O
Canonical_SMILES	CCNCC#CCCC(=O)[C@](c1ccc(cc1)F)(C1CCCCC1)O
InChI	1/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3
InChI_3D	1S/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:16,20,10,1,11,12,17,2,13,14,19,3,4,5,6,18,15,7,8,9,21,25,22,23,24/E:(5,6)(9,10)(12,13)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s7s9s15;s18s20;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:3.2321,-1.616,0;4.0981,-1.116,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1.2953,-5.0375,0;-1.6382,-4.0981,0;-.3113,-5.216,0;-.9906,-3.3294,0;.3363,-4.4472,0;0,-3.5,0;5.8301,1.884,0;2.366,-2.116,0;4.9641,-.616,0;1.5,-2.616,0;5.8301,.884,0;0,-1.75,0;5.8301,-.116,0;1.5,-.884,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-5.5375,0;-1.7878,-5.1238,0;-2.0712,-4.3481,0;-1.9592,-3.7148,0;.121,-5.4672,0;-.4841,-5.6851,0;-1.4236,-3.0794,0;-.8205,-2.8592,0;.7708,-4.1998,0;.6562,-4.8315,0;.4927,-3.4151,0;5.3301,1.884,0;6.3301,1.884,0;5.8301,2.384,0;2.616,-2.549,0;2.116,-1.683,0;4.7141,-.183,0;5.2141,-1.049,0;1.75,-3.049,0;1.067,-2.866,0;6.3301,.884,0;5.3301,.884,0;6.2631,-.366,0;-1.25,-1.317,0;
Duplicates	CHEMBL105126_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p0.sdf