CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100545_p0 (562)

Formula C₂₈H₃₀F₂N₂O₂

MW 464.56

InChIKey RBBRKCHFFYDLHN-KEAFGAQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.0149

PSA 55.56

MR 133.072

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.00415

PM7_Total_Energy_ev -5738.11376

PM7_Electronic_Energy_ev -48579.53603

PM7_Dipole_Debye 4.61254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 485.85

PM7_COSMO_Volue_cubic_ang 569.93

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.4805949837436136

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

SMILES c1cc(ccc1C(=O)N)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1)C(=O)N

InChI 1/C28H30F2N2O2/c29-24-8-2-20(3-9-24)27(21-4-10-25(30)11-5-21)22-14-17-32(18-15-22)16-1-19-34-26-12-6-23(7-13-26)28(31)33/h2-13,22,27H,1,14-19H2,(H2,31,33)/f/h31H2

InChI_3D 1S/C28H30F2N2O2/c29-24-8-2-20(3-9-24)27(21-4-10-25(30)11-5-21)22-14-17-32(18-15-22)16-1-19-34-26-12-6-23(7-13-26)28(31)33/h2-13,22,27H,1,14-19H2,(H2,31,33)

AuxInfo 1/1/N:25,3,4,5,6,1,2,9,10,11,12,7,8,20,21,26,22,23,27,14,15,24,13,17,18,16,28,19,33,34,30,29,31,32/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(24,25)(29,30)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;;;s20;s21;s20s21;;s25;s25;s14s15s24;s22s23s26;s19;d19;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;/rC:2.61,6.5156,0;1.7425,8.0181,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7395,6.013,0;.872,7.5155,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;2.6071,7.5156,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4731,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4731,9.0156,0;4.3391,7.5156,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0434,6.2662,0;1.7432,8.5181,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7409,5.513,0;.4397,7.7668,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-.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;3.0401,9.2656,0;3.9061,9.2656,0;

Duplicates CHEMBL100545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p0.sdf

Formula	C₂₈H₃₀F₂N₂O₂
MW	464.56
InChIKey	RBBRKCHFFYDLHN-KEAFGAQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.0149
PSA	55.56
MR	133.072
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.00415
PM7_Total_Energy_ev	-5738.11376
PM7_Electronic_Energy_ev	-48579.53603
PM7_Dipole_Debye	4.61254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	485.85
PM7_COSMO_Volue_cubic_ang	569.93
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.4805949837436136
OPENEYE_Name	4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1)C(=O)N
InChI	1/C28H30F2N2O2/c29-24-8-2-20(3-9-24)27(21-4-10-25(30)11-5-21)22-14-17-32(18-15-22)16-1-19-34-26-12-6-23(7-13-26)28(31)33/h2-13,22,27H,1,14-19H2,(H2,31,33)/f/h31H2
InChI_3D	1S/C28H30F2N2O2/c29-24-8-2-20(3-9-24)27(21-4-10-25(30)11-5-21)22-14-17-32(18-15-22)16-1-19-34-26-12-6-23(7-13-26)28(31)33/h2-13,22,27H,1,14-19H2,(H2,31,33)
AuxInfo	1/1/N:25,3,4,5,6,1,2,9,10,11,12,7,8,20,21,26,22,23,27,14,15,24,13,17,18,16,28,19,33,34,30,29,31,32/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(24,25)(29,30)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;;;s20;s21;s20s21;;s25;s25;s14s15s24;s22s23s26;s19;d19;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;/rC:2.61,6.5156,0;1.7425,8.0181,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7395,6.013,0;.872,7.5155,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;2.6071,7.5156,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4731,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4731,9.0156,0;4.3391,7.5156,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0434,6.2662,0;1.7432,8.5181,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7409,5.513,0;.4397,7.7668,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-.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;3.0401,9.2656,0;3.9061,9.2656,0;
Duplicates	CHEMBL100545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p0.sdf