CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102523_s0_p0 (2670)

Formula C₃₀H₃₄FNO₃

MW 475.6

InChIKey RGPVIYPWZPOWLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

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 1

XLogP3 0

XLogP 6.64

logP 6.2878

PSA 38.77

MR 141.706

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.35605

PM7_Total_Energy_ev -5680.33241

PM7_Electronic_Energy_ev -52954.473

PM7_Dipole_Debye 4.89366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 496.69

PM7_COSMO_Volue_cubic_ang 607.53

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.5957739119744283

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

SMILES c1ccc(cc1)C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)c1ccccc1)C(=O)C

InChI 1/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3

InChI_3D 1S/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3/t30-/m1/s1

AuxInfo 1/0/N:25,26,1,2,3,27,5,6,7,8,4,10,11,9,20,21,28,22,23,29,12,19,14,15,24,13,18,16,17,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4d12;d5s6;s7d8;s9;s12d16;s10d11;s13;;;s20;s21;s20s21;s19;;;s27;s27;s14s15s24;s22s23s28;d19;s17s26;s16s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-1.7594,-3.756,0;-.821,-4.1017,0;-1.9349,-2.7715,0;2.6011,6.5052,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,6.0052,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;3.5379,-4.2246,0;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;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;4.18,-4.9913,0;-2.1427,-4.077,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;3.0334,6.2539,0;.4188,-3.6291,0;-1.2521,-1.6339,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,5.5052,0;2.374,-4.8615,0;4.3693,-3.1906,0;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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL102523_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p0.sdf

Formula	C₃₀H₃₄FNO₃
MW	475.6
InChIKey	RGPVIYPWZPOWLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
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	1
XLogP3	0
XLogP	6.64
logP	6.2878
PSA	38.77
MR	141.706
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.35605
PM7_Total_Energy_ev	-5680.33241
PM7_Electronic_Energy_ev	-52954.473
PM7_Dipole_Debye	4.89366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	496.69
PM7_COSMO_Volue_cubic_ang	607.53
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.5957739119744283
OPENEYE_Name	1-[4-[3-[4-[(~{R})-(4-fluorophenyl)-phenyl-methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1ccc(cc1)C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)c1ccccc1)C(=O)C
InChI	1/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3
InChI_3D	1S/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3/t30-/m1/s1
AuxInfo	1/0/N:25,26,1,2,3,27,5,6,7,8,4,10,11,9,20,21,28,22,23,29,12,19,14,15,24,13,18,16,17,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4d12;d5s6;s7d8;s9;s12d16;s10d11;s13;;;s20;s21;s20s21;s19;;;s27;s27;s14s15s24;s22s23s28;d19;s17s26;s16s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-1.7594,-3.756,0;-.821,-4.1017,0;-1.9349,-2.7715,0;2.6011,6.5052,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,6.0052,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;3.5379,-4.2246,0;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;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;4.18,-4.9913,0;-2.1427,-4.077,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;3.0334,6.2539,0;.4188,-3.6291,0;-1.2521,-1.6339,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,5.5052,0;2.374,-4.8615,0;4.3693,-3.1906,0;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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL102523_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p0.sdf