CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105351_s0_p0 (5547)

Formula C₂₁H₂₈FNO₂

MW 345.46

InChIKey WVAWUHLLSXRRTD-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 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 3.5079

PSA 40.54

MR 98.8528

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.88047

PM7_Total_Energy_ev -4198.63992

PM7_Electronic_Energy_ev -34508.32377

PM7_Dipole_Debye 3.60382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 363.32

PM7_COSMO_Volue_cubic_ang 450.55

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.517593122283566

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

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

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

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

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

AuxInfo 1/0/N:16,17,10,1,11,12,18,2,13,14,20,3,4,5,6,19,15,7,8,9,21,25,22,23,24/E:(1,2)(5,6)(9,10)(12,13)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s7s9s15;s16s17s19;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.5,-4.3481,0;3,-5.2141,0;-.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,-6.9462,0;3.5,-7.8122,0;2,-3.4821,0;3.5,-6.0801,0;1.5,-2.616,0;0,-1.75,0;4,-6.9462,0;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,-6.4462,0;5,-7.4462,0;5.5,-6.9462,0;3.933,-8.0622,0;3.067,-7.5622,0;3.25,-8.2452,0;1.567,-3.7321,0;2.433,-3.2321,0;3.933,-5.8301,0;3.067,-6.3301,0;1.933,-2.366,0;1.067,-2.866,0;-1.25,-1.317,0;

Duplicates CHEMBL105351_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p0.sdf

Formula	C₂₁H₂₈FNO₂
MW	345.46
InChIKey	WVAWUHLLSXRRTD-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	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	3.5079
PSA	40.54
MR	98.8528
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.88047
PM7_Total_Energy_ev	-4198.63992
PM7_Electronic_Energy_ev	-34508.32377
PM7_Dipole_Debye	3.60382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	363.32
PM7_COSMO_Volue_cubic_ang	450.55
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.517593122283566
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-hept-5-yn-2-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccc(cc1)F)(C2CCCCC2)O
Canonical_SMILES	CN(CC#CCCC(=O)[C@](c1ccc(cc1)F)(C1CCCCC1)O)C
InChI	1/C21H28FNO2/c1-23(2)16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,25H,3,5-7,9-11,16H2,1-2H3
InChI_3D	1S/C21H28FNO2/c1-23(2)16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,25H,3,5-7,9-11,16H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:16,17,10,1,11,12,18,2,13,14,20,3,4,5,6,19,15,7,8,9,21,25,22,23,24/E:(1,2)(5,6)(9,10)(12,13)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s7s9s15;s16s17s19;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.5,-4.3481,0;3,-5.2141,0;-.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,-6.9462,0;3.5,-7.8122,0;2,-3.4821,0;3.5,-6.0801,0;1.5,-2.616,0;0,-1.75,0;4,-6.9462,0;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,-6.4462,0;5,-7.4462,0;5.5,-6.9462,0;3.933,-8.0622,0;3.067,-7.5622,0;3.25,-8.2452,0;1.567,-3.7321,0;2.433,-3.2321,0;3.933,-5.8301,0;3.067,-6.3301,0;1.933,-2.366,0;1.067,-2.866,0;-1.25,-1.317,0;
Duplicates	CHEMBL105351_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p0.sdf