CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105534_p0 (5740)

Formula C₂₄H₃₀FNO₃

MW 399.51

InChIKey HMAVUZUBSXMLQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.6984

PSA 38.77

MR 117.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.06836

PM7_Total_Energy_ev -4889.86999

PM7_Electronic_Energy_ev -40830.75479

PM7_Dipole_Debye 3.83892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 429.35

PM7_COSMO_Volue_cubic_ang 510.23

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.5973480969920195

OPENEYE_Name 1-[4-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)Cc3ccc(cc3)F

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)Cc1ccc(cc1)F)C(=O)C

InChI 1/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3

InChI_3D 1S/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3

AuxInfo 1/0/N:19,20,22,2,3,1,5,6,4,14,15,23,16,17,24,21,7,13,9,18,8,12,10,11,29,25,26,27,28/E:(4,5)(7,8)(10,11)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;;s14;s15;s14s15;s13;;s9s18;;s22;s22;s16s17s23;d13;s11s20;s10s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:2.6011,6.5052,0;2.7501,-1.9328,0;1.42,-3.0467,0;1.7351,6.0052,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.738,8.0104,0;2.607,7.5052,0;1.7656,-2.1083,0;.866,6.5104,0;.8631,7.5155,0;3.0564,-3.6496,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;3.6984,-4.4163,0;3.0334,6.2539,0;2.9209,-1.4628,0;.9273,-3.1324,0;1.7343,5.5052,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7409,8.5104,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL105534_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p0.sdf

Formula	C₂₄H₃₀FNO₃
MW	399.51
InChIKey	HMAVUZUBSXMLQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.6984
PSA	38.77
MR	117.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.06836
PM7_Total_Energy_ev	-4889.86999
PM7_Electronic_Energy_ev	-40830.75479
PM7_Dipole_Debye	3.83892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	429.35
PM7_COSMO_Volue_cubic_ang	510.23
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.5973480969920195
OPENEYE_Name	1-[4-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)Cc3ccc(cc3)F
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)Cc1ccc(cc1)F)C(=O)C
InChI	1/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3
InChI_3D	1S/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3
AuxInfo	1/0/N:19,20,22,2,3,1,5,6,4,14,15,23,16,17,24,21,7,13,9,18,8,12,10,11,29,25,26,27,28/E:(4,5)(7,8)(10,11)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;;s14;s15;s14s15;s13;;s9s18;;s22;s22;s16s17s23;d13;s11s20;s10s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:2.6011,6.5052,0;2.7501,-1.9328,0;1.42,-3.0467,0;1.7351,6.0052,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.738,8.0104,0;2.607,7.5052,0;1.7656,-2.1083,0;.866,6.5104,0;.8631,7.5155,0;3.0564,-3.6496,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;3.6984,-4.4163,0;3.0334,6.2539,0;2.9209,-1.4628,0;.9273,-3.1324,0;1.7343,5.5052,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7409,8.5104,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL105534_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p0.sdf