CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105405_p0 (5610)

Formula C₃₀H₃₄F₂N₂O₃

MW 508.61

InChIKey FRYAMFCGKCOODT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 6.1976

PSA 64.79

MR 144.254

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.98521

PM7_Total_Energy_ev -6331.89485

PM7_Electronic_Energy_ev -59040.79095

PM7_Dipole_Debye 4.52963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 508.81

PM7_COSMO_Volue_cubic_ang 628.24

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.686401641322713

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)N

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)N)C(=O)C

InChI 1/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3

InChI_3D 1S/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3

AuxInfo 1/0/N:25,26,27,1,2,3,4,5,7,8,9,10,6,20,21,28,22,23,29,11,19,12,13,14,24,17,18,15,16,30,36,37,32,31,33,34,35/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(23,24)(26,27)(31,32)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;s30;d19;s16s26;s15s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;/rC: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;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;1.8902,-.6996,0;3.4796,9.0014,0;-.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;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;1.8039,-.2071,0;2.3599,-.8711,0;

Duplicates CHEMBL105405_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p0.sdf

Formula	C₃₀H₃₄F₂N₂O₃
MW	508.61
InChIKey	FRYAMFCGKCOODT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	6.1976
PSA	64.79
MR	144.254
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.98521
PM7_Total_Energy_ev	-6331.89485
PM7_Electronic_Energy_ev	-59040.79095
PM7_Dipole_Debye	4.52963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	508.81
PM7_COSMO_Volue_cubic_ang	628.24
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.686401641322713
OPENEYE_Name	1-[4-[3-[4-[amino-bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)N
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)N)C(=O)C
InChI	1/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3
InChI_3D	1S/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3
AuxInfo	1/0/N:25,26,27,1,2,3,4,5,7,8,9,10,6,20,21,28,22,23,29,11,19,12,13,14,24,17,18,15,16,30,36,37,32,31,33,34,35/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(23,24)(26,27)(31,32)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;s30;d19;s16s26;s15s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;/rC: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;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;1.8902,-.6996,0;3.4796,9.0014,0;-.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;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;1.8039,-.2071,0;2.3599,-.8711,0;
Duplicates	CHEMBL105405_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p0.sdf