CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198937_p7 (2541889)

Formula C₂₈H₂₈Cl₂FNO₄

MW 532.44

InChIKey LXHHWDWGDGHYRC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.69

logP 6.7471

PSA 71.2

MR 143.841

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.76828

PM7_Total_Energy_ev -6181.42045

PM7_Electronic_Energy_ev -58458.78608

PM7_Dipole_Debye 27.80887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.476

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 474.72

PM7_COSMO_Volue_cubic_ang 615.69

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 7.476

PM7_Energy_Gap_ev 5.691

PM7_Global_Hardness_ev 2.8455

PM7_Global_Softness_ev 0.3514320857494289

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -0.711375

PM7_Electrophilicity_ev 3.767620848708487

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

SMILES c1cc(c(cc1C(=O)[O-])C)C[NH+]2CCCC(C2c3ccc(cc3)F)OC(c4cc(cc(c4)Cl)Cl)CO

Canonical_SMILES OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccc(cc1)F)Cc1ccc(cc1C)C(=O)O

InChI 1/C28H28Cl2FNO4/c1-17-11-19(28(34)35)4-5-20(17)15-32-10-2-3-25(27(32)18-6-8-24(31)9-7-18)36-26(16-33)21-12-22(29)14-23(30)13-21/h4-9,11-14,25-27,33H,2-3,10,15-16H2,1H3,(H,34,35)/f/h32H

InChI_3D 1S/C28H28Cl2FNO4/c1-17-11-19(28(34)35)4-5-20(17)15-32-10-2-3-25(27(32)18-6-8-24(31)9-7-18)36-26(16-33)21-12-22(29)14-23(30)13-21/h4-9,11-14,25-27,33H,2-3,10,15-16H2,1H3,(H,34,35)/p+1/t25-,26+,27-/m0/s1

AuxInfo 1/1/N:25,20,21,1,4,2,3,5,6,22,7,8,9,10,26,27,14,12,11,13,15,17,18,16,24,28,23,19,35,36,34,29,32,30,31,33/E:(6,7)(8,9)(12,13)(22,23)(29,30)(34,35)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;s2d3;s4;s7d13;d8s9;s5d6;s8d10;d9s10;s11;;s20;s20;s12;s21s23;s14;s13;;s15s27;s22s23s26;d19;s19;s27;s24s28;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s29;/rC:-2.0714,5.8226,0;.8305,3.9115,0;2.4585,3.3117,0;-1.4271,5.0578,0;1.178,4.8547,0;2.806,4.2549,0;-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;2.1675,5.0312,0;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;3.9216,-.9975,0;2.5912,.7997,0;2.5132,5.9696,0;7.5686,-.0912,0;6.9795,3.3352,0;-1.8999,6.2923,0;.3379,3.8259,0;2.7778,2.927,0;-.9347,5.1448,0;.857,5.2381,0;3.299,4.3384,0;-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;4.3913,-1.169,0;.3221,2.3928,0;

Duplicates CHEMBL5198937_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198937_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198937_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198937_p7.sdf

Formula	C₂₈H₂₈Cl₂FNO₄
MW	532.44
InChIKey	LXHHWDWGDGHYRC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.69
logP	6.7471
PSA	71.2
MR	143.841
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.76828
PM7_Total_Energy_ev	-6181.42045
PM7_Electronic_Energy_ev	-58458.78608
PM7_Dipole_Debye	27.80887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.476
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	474.72
PM7_COSMO_Volue_cubic_ang	615.69
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	7.476
PM7_Energy_Gap_ev	5.691
PM7_Global_Hardness_ev	2.8455
PM7_Global_Softness_ev	0.3514320857494289
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-0.711375
PM7_Electrophilicity_ev	3.767620848708487
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-(4-fluorophenyl)piperidin-1-ium-1-yl]methyl]-3-methyl-benzoate
SMILES	c1cc(c(cc1C(=O)[O-])C)C[NH+]2CCCC(C2c3ccc(cc3)F)OC(c4cc(cc(c4)Cl)Cl)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccc(cc1)F)Cc1ccc(cc1C)C(=O)O
InChI	1/C28H28Cl2FNO4/c1-17-11-19(28(34)35)4-5-20(17)15-32-10-2-3-25(27(32)18-6-8-24(31)9-7-18)36-26(16-33)21-12-22(29)14-23(30)13-21/h4-9,11-14,25-27,33H,2-3,10,15-16H2,1H3,(H,34,35)/f/h32H
InChI_3D	1S/C28H28Cl2FNO4/c1-17-11-19(28(34)35)4-5-20(17)15-32-10-2-3-25(27(32)18-6-8-24(31)9-7-18)36-26(16-33)21-12-22(29)14-23(30)13-21/h4-9,11-14,25-27,33H,2-3,10,15-16H2,1H3,(H,34,35)/p+1/t25-,26+,27-/m0/s1
AuxInfo	1/1/N:25,20,21,1,4,2,3,5,6,22,7,8,9,10,26,27,14,12,11,13,15,17,18,16,24,28,23,19,35,36,34,29,32,30,31,33/E:(6,7)(8,9)(12,13)(22,23)(29,30)(34,35)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;s2d3;s4;s7d13;d8s9;s5d6;s8d10;d9s10;s11;;s20;s20;s12;s21s23;s14;s13;;s15s27;s22s23s26;d19;s19;s27;s24s28;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s29;/rC:-2.0714,5.8226,0;.8305,3.9115,0;2.4585,3.3117,0;-1.4271,5.0578,0;1.178,4.8547,0;2.806,4.2549,0;-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;2.1675,5.0312,0;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;3.9216,-.9975,0;2.5912,.7997,0;2.5132,5.9696,0;7.5686,-.0912,0;6.9795,3.3352,0;-1.8999,6.2923,0;.3379,3.8259,0;2.7778,2.927,0;-.9347,5.1448,0;.857,5.2381,0;3.299,4.3384,0;-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;4.3913,-1.169,0;.3221,2.3928,0;
Duplicates	CHEMBL5198937_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198937_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198937_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198937_p7.sdf