CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185417_p7 (2527199)

Formula C₂₈H₂₈Cl₂FNO₃

MW 516.44

InChIKey FFAHBYZNEUEUEX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.35

logP 7.5852

PSA 50.97

MR 142.772

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.58312

PM7_Total_Energy_ev -5886.13895

PM7_Electronic_Energy_ev -55792.23738

PM7_Dipole_Debye 30.9052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.346

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 460.81

PM7_COSMO_Volue_cubic_ang 607.3

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 7.346

PM7_Energy_Gap_ev 5.67

PM7_Global_Hardness_ev 2.835

PM7_Global_Softness_ev 0.3527336860670194

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -0.70875

PM7_Electrophilicity_ev 3.588910229276896

OPENEYE_Name 4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-fluoro-ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]-3-methyl-benzoate

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(cc3C)C(=O)[O-])OC(c4cc(cc(c4)Cl)Cl)CF

Canonical_SMILES FC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O

InChI 1/C28H28Cl2FNO3/c1-18-12-20(28(33)34)9-10-21(18)17-32-11-5-8-25(27(32)19-6-3-2-4-7-19)35-26(16-31)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27H,5,8,11,16-17H2,1H3,(H,33,34)/f/h32H

InChI_3D 1S/C28H28Cl2FNO3/c1-18-12-20(28(33)34)9-10-21(18)17-32-11-5-8-25(27(32)19-6-3-2-4-7-19)35-26(16-31)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27H,5,8,11,16-17H2,1H3,(H,33,34)/p+1/t25-,26+,27-/m0/s1

AuxInfo 1/1/N:25,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,26,15,13,12,14,16,17,18,24,28,23,19,34,35,33,29,30,31,32/E:(3,4)(6,7)(13,14)(23,24)(29,30)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s15;s14;;s16s27;s22s23s26;d19;s19;s24s28;s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;-2.0714,5.8226,0;2.462,3.3213,0;.834,3.9211,0;-1.4271,5.0578,0;-3.4016,4.7085,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;-3.0569,5.6528,0;1.4725,3.1448,0;-1.7718,4.1135,0;-2.7608,3.9341,0;5.2999,1.2746,0;6.9288,.6773,0;6.6352,2.3964,0;-3.6978,6.4204,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.1038,2.9948,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-3.3535,7.3593,0;-4.683,6.2491,0;2.5912,.7997,0;3.9216,-.9975,0;7.5686,-.0912,0;6.9795,3.3352,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;-1.8999,6.2923,0;2.783,2.9379,0;.341,3.8377,0;-.9347,5.1448,0;-3.8943,4.6237,0;5.7709,.0394,0;5.3244,2.6012,0;7.7678,1.7052,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.6341,2.8233,0;-3.5734,3.1663,0;-3.2752,2.5251,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;.3221,2.3928,0;

Duplicates CHEMBL5185417_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185417_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185417_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185417_p7.sdf

Formula	C₂₈H₂₈Cl₂FNO₃
MW	516.44
InChIKey	FFAHBYZNEUEUEX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.35
logP	7.5852
PSA	50.97
MR	142.772
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.58312
PM7_Total_Energy_ev	-5886.13895
PM7_Electronic_Energy_ev	-55792.23738
PM7_Dipole_Debye	30.9052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.346
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	460.81
PM7_COSMO_Volue_cubic_ang	607.3
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	7.346
PM7_Energy_Gap_ev	5.67
PM7_Global_Hardness_ev	2.835
PM7_Global_Softness_ev	0.3527336860670194
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-0.70875
PM7_Electrophilicity_ev	3.588910229276896
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-fluoro-ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]-3-methyl-benzoate
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(cc3C)C(=O)[O-])OC(c4cc(cc(c4)Cl)Cl)CF
Canonical_SMILES	FC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O
InChI	1/C28H28Cl2FNO3/c1-18-12-20(28(33)34)9-10-21(18)17-32-11-5-8-25(27(32)19-6-3-2-4-7-19)35-26(16-31)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27H,5,8,11,16-17H2,1H3,(H,33,34)/f/h32H
InChI_3D	1S/C28H28Cl2FNO3/c1-18-12-20(28(33)34)9-10-21(18)17-32-11-5-8-25(27(32)19-6-3-2-4-7-19)35-26(16-31)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27H,5,8,11,16-17H2,1H3,(H,33,34)/p+1/t25-,26+,27-/m0/s1
AuxInfo	1/1/N:25,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,26,15,13,12,14,16,17,18,24,28,23,19,34,35,33,29,30,31,32/E:(3,4)(6,7)(13,14)(23,24)(29,30)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s15;s14;;s16s27;s22s23s26;d19;s19;s24s28;s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;-2.0714,5.8226,0;2.462,3.3213,0;.834,3.9211,0;-1.4271,5.0578,0;-3.4016,4.7085,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;-3.0569,5.6528,0;1.4725,3.1448,0;-1.7718,4.1135,0;-2.7608,3.9341,0;5.2999,1.2746,0;6.9288,.6773,0;6.6352,2.3964,0;-3.6978,6.4204,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.1038,2.9948,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-3.3535,7.3593,0;-4.683,6.2491,0;2.5912,.7997,0;3.9216,-.9975,0;7.5686,-.0912,0;6.9795,3.3352,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;-1.8999,6.2923,0;2.783,2.9379,0;.341,3.8377,0;-.9347,5.1448,0;-3.8943,4.6237,0;5.7709,.0394,0;5.3244,2.6012,0;7.7678,1.7052,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.6341,2.8233,0;-3.5734,3.1663,0;-3.2752,2.5251,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;.3221,2.3928,0;
Duplicates	CHEMBL5185417_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185417_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185417_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185417_p7.sdf