CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100545_p7 (563)

Formula C₂₈H₃₁F₂N₂O₂

MW 465.56

InChIKey RBBRKCHFFYDLHN-YIURUMJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.2291

PSA 56.76

MR 134.035

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.09331

PM7_Total_Energy_ev -5745.52715

PM7_Electronic_Energy_ev -52234.98096

PM7_Dipole_Debye 17.55982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.805

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 461.74

PM7_COSMO_Volue_cubic_ang 580.95

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 11.805

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -7.655

PM7_Electronigativity_ev 7.655

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 7.060123493975904

OPENEYE_Name 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]benzamide

SMILES c1cc(ccc1C(=O)N)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](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)/p+1/fC28H31F2N2O2/h32H,31H2/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-5.3819,4.3478,0;-5.6866,6.0559,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-4.3923,4.5243,0;-4.697,6.2324,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-6.024,5.1145,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-4.0449,5.4675,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-7.0085,4.9389,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-7.6528,5.7037,0;-7.3487,3.9986,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-5.5527,3.8779,0;-6.0093,6.4378,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-4.0713,4.141,0;-4.5283,6.7031,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;1.5069,-1.0206,0;-7.4827,6.1739,0;-8.145,5.6159,0;.3221,2.3928,0;

Duplicates CHEMBL100545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p7.sdf

Formula	C₂₈H₃₁F₂N₂O₂
MW	465.56
InChIKey	RBBRKCHFFYDLHN-YIURUMJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.2291
PSA	56.76
MR	134.035
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.09331
PM7_Total_Energy_ev	-5745.52715
PM7_Electronic_Energy_ev	-52234.98096
PM7_Dipole_Debye	17.55982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.805
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	461.74
PM7_COSMO_Volue_cubic_ang	580.95
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	11.805
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-7.655
PM7_Electronigativity_ev	7.655
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	7.060123493975904
OPENEYE_Name	4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](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)/p+1/fC28H31F2N2O2/h32H,31H2/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-5.3819,4.3478,0;-5.6866,6.0559,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-4.3923,4.5243,0;-4.697,6.2324,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-6.024,5.1145,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-4.0449,5.4675,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-7.0085,4.9389,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-7.6528,5.7037,0;-7.3487,3.9986,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-5.5527,3.8779,0;-6.0093,6.4378,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-4.0713,4.141,0;-4.5283,6.7031,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;1.5069,-1.0206,0;-7.4827,6.1739,0;-8.145,5.6159,0;.3221,2.3928,0;
Duplicates	CHEMBL100545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100545_p7.sdf