CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103777_p0 (3886)

Formula C₂₉H₃₀F₂N₂O₂

MW 476.57

InChIKey FHGZVEPHABTFNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

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 1

XLogP3 0

XLogP 6.69

logP 6.09598

PSA 45.49

MR 136.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.84803

PM7_Total_Energy_ev -5859.45996

PM7_Electronic_Energy_ev -51168.70288

PM7_Dipole_Debye 7.59896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 494.76

PM7_COSMO_Volue_cubic_ang 592.94

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.735185198469632

OPENEYE_Name 4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-benzonitrile

SMILES C(#N)c1ccc(c(c1)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(C#N)ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3

InChI_3D 1S/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3

AuxInfo 1/0/N:25,26,2,3,4,5,6,8,9,10,11,7,20,21,27,22,23,28,12,1,13,14,15,24,18,19,16,17,29,34,35,30,31,32,33/E:(4,5,6,7)(8,9,10,11)(13,14)(16,17)(22,23)(25,26)(30,31)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s1s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;;;s20;s21;s20s21;;;s26;s26;s14s15s24;t1;s22s23s27;s17s25;s16s28;s18;s19;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;s27;s27;s28;s28;s29;/rC:3.4752,8.0014,0;2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;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;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;4.3434,8.4976,0;0,2.0104,0;-.0015,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;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;.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 CHEMBL103777_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p0.sdf

Formula	C₂₉H₃₀F₂N₂O₂
MW	476.57
InChIKey	FHGZVEPHABTFNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
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	1
XLogP3	0
XLogP	6.69
logP	6.09598
PSA	45.49
MR	136.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.84803
PM7_Total_Energy_ev	-5859.45996
PM7_Electronic_Energy_ev	-51168.70288
PM7_Dipole_Debye	7.59896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	494.76
PM7_COSMO_Volue_cubic_ang	592.94
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.735185198469632
OPENEYE_Name	4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-benzonitrile
SMILES	C(#N)c1ccc(c(c1)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(C#N)ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3
InChI_3D	1S/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3
AuxInfo	1/0/N:25,26,2,3,4,5,6,8,9,10,11,7,20,21,27,22,23,28,12,1,13,14,15,24,18,19,16,17,29,34,35,30,31,32,33/E:(4,5,6,7)(8,9,10,11)(13,14)(16,17)(22,23)(25,26)(30,31)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s1s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;;;s20;s21;s20s21;;;s26;s26;s14s15s24;t1;s22s23s27;s17s25;s16s28;s18;s19;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;s27;s27;s28;s28;s29;/rC:3.4752,8.0014,0;2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;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;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;4.3434,8.4976,0;0,2.0104,0;-.0015,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;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;.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	CHEMBL103777_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p0.sdf