CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103209_s0_p0 (3318)

Formula C₃₀H₄₀FNO₃

MW 481.65

InChIKey VRQQRENDQSWBNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 78

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 7.2

logP 6.8198

PSA 38.77

MR 143.946

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.00728

PM7_Total_Energy_ev -5762.26652

PM7_Electronic_Energy_ev -55744.88196

PM7_Dipole_Debye 5.11524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 505.7

PM7_COSMO_Volue_cubic_ang 625.86

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.586540620384047

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)C4CCCCC4

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)C1CCCCC1)C(=O)C

InChI 1/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3

InChI_3D 1S/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3/t30-/m1/s1

AuxInfo 1/0/N:25,26,14,15,16,27,17,18,2,3,1,5,6,4,19,20,28,21,22,29,7,13,23,9,24,8,12,10,11,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s13;;;s27;s27;s9s23s24;s21s22s28;d13;s11s26;s10s29;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;3.4752,8.0014,0;4.2274,-3.0305,0;3.8871,-2.0901,0;3.5876,-3.799,0;2.897,-1.9165,0;2.5975,-3.6255,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;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;-2.5261,-4.3981,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;1.7409,8.5104,0;4.5495,-3.4128,0;4.6604,-2.7804,0;4.3796,-2.0037,0;3.8871,-1.5901,0;3.4175,-4.2692,0;4.0213,-4.0478,0;3.0685,-1.4468,0;2.4647,-1.6653,0;2.1055,-3.7147,0;2.5989,-4.1255,0;-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;1.8149,-2.9346,0;-.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 CHEMBL103209_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p0.sdf

Formula	C₃₀H₄₀FNO₃
MW	481.65
InChIKey	VRQQRENDQSWBNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	78
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	7.2
logP	6.8198
PSA	38.77
MR	143.946
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.00728
PM7_Total_Energy_ev	-5762.26652
PM7_Electronic_Energy_ev	-55744.88196
PM7_Dipole_Debye	5.11524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	505.7
PM7_COSMO_Volue_cubic_ang	625.86
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.586540620384047
OPENEYE_Name	1-[4-[3-[4-[(~{S})-cyclohexyl-(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)C4CCCCC4
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)C1CCCCC1)C(=O)C
InChI	1/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3
InChI_3D	1S/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3/t30-/m1/s1
AuxInfo	1/0/N:25,26,14,15,16,27,17,18,2,3,1,5,6,4,19,20,28,21,22,29,7,13,23,9,24,8,12,10,11,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s13;;;s27;s27;s9s23s24;s21s22s28;d13;s11s26;s10s29;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;3.4752,8.0014,0;4.2274,-3.0305,0;3.8871,-2.0901,0;3.5876,-3.799,0;2.897,-1.9165,0;2.5975,-3.6255,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;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;-2.5261,-4.3981,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;1.7409,8.5104,0;4.5495,-3.4128,0;4.6604,-2.7804,0;4.3796,-2.0037,0;3.8871,-1.5901,0;3.4175,-4.2692,0;4.0213,-4.0478,0;3.0685,-1.4468,0;2.4647,-1.6653,0;2.1055,-3.7147,0;2.5989,-4.1255,0;-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;1.8149,-2.9346,0;-.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	CHEMBL103209_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p0.sdf