CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199075_p7 (2542020)

Formula C₂₉H₃₁Cl₂NO₅S

MW 576.53

InChIKey XBACYIOZLSYPCB-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.32

logP 7.7411

PSA 93.49

MR 156.492

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.12678

PM7_Total_Energy_ev -6351.35588

PM7_Electronic_Energy_ev -64650.31127

PM7_Dipole_Debye 27.44805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.372

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 504.12

PM7_COSMO_Volue_cubic_ang 667.39

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 7.372

PM7_Energy_Gap_ev 5.795

PM7_Global_Hardness_ev 2.8975

PM7_Global_Softness_ev 0.3451251078515962

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -0.724375

PM7_Electrophilicity_ev 3.4549008196721314

OPENEYE_Name 4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-methylsulfonyl-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)CS(=O)(=O)C

Canonical_SMILES Clc1cc(cc(c1)Cl)[C@@H](CS(=O)(=O)C)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O

InChI 1/C29H31Cl2NO5S/c1-19-13-21(29(33)34)10-11-22(19)17-32-12-6-9-26(28(32)20-7-4-3-5-8-20)37-27(18-38(2,35)36)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,26-28H,6,9,12,17-18H2,1-2H3,(H,33,34)/f/h32H

InChI_3D 1S/C29H31Cl2NO5S/c1-19-13-21(29(33)34)10-11-22(19)17-32-12-6-9-26(28(32)20-7-4-3-5-8-20)37-27(18-38(2,35)36)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,26-28H,6,9,12,17-18H2,1-2H3,(H,33,34)/p+1/t26-,27+,28-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,28,15,13,12,14,16,17,18,24,29,23,19,37,38,30,31,34,32,33,35,36/E:(4,5)(7,8)(14,15)(24,25)(30,31)(33,34)(35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s15;;s14;;s16s28;s22s23s27;d19;;;s19;s24s29;s26s28d32d33;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;s26;s27;s27;s28;s28;s29;s30;/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;4.9055,2.084,0;5.2077,.3754,0;6.5362,1.4913,0;-3.0569,5.6528,0;1.4725,3.1448,0;-1.7718,4.1135,0;-2.7608,3.9341,0;4.5612,1.1451,0;5.8897,2.261,0;6.1985,.5446,0;-3.6978,6.4204,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.1038,2.9948,0;3.3555,-2.112,0;-1.1275,3.3488,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;-3.3535,7.3593,0;4.1678,-.9544,0;2.1979,-1.2998,0;-4.683,6.2491,0;1.8525,.6702,0;3.1828,-1.1271,0;6.2299,3.2013,0;6.8416,-.2212,0;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;4.5839,2.4669,0;5.0355,-.094,0;7.0283,1.5798,0;-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;2.8631,-2.1984,0;3.848,-2.0257,0;3.4419,-2.6045,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.5177,-.2284,0;3.5026,-.0557,0;2.7511,1.3354,0;.3221,2.3928,0;

Duplicates CHEMBL5199075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p7.sdf

Formula	C₂₉H₃₁Cl₂NO₅S
MW	576.53
InChIKey	XBACYIOZLSYPCB-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.32
logP	7.7411
PSA	93.49
MR	156.492
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.12678
PM7_Total_Energy_ev	-6351.35588
PM7_Electronic_Energy_ev	-64650.31127
PM7_Dipole_Debye	27.44805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.372
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	504.12
PM7_COSMO_Volue_cubic_ang	667.39
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	7.372
PM7_Energy_Gap_ev	5.795
PM7_Global_Hardness_ev	2.8975
PM7_Global_Softness_ev	0.3451251078515962
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-0.724375
PM7_Electrophilicity_ev	3.4549008196721314
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-methylsulfonyl-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)CS(=O)(=O)C
Canonical_SMILES	Clc1cc(cc(c1)Cl)[C@@H](CS(=O)(=O)C)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O
InChI	1/C29H31Cl2NO5S/c1-19-13-21(29(33)34)10-11-22(19)17-32-12-6-9-26(28(32)20-7-4-3-5-8-20)37-27(18-38(2,35)36)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,26-28H,6,9,12,17-18H2,1-2H3,(H,33,34)/f/h32H
InChI_3D	1S/C29H31Cl2NO5S/c1-19-13-21(29(33)34)10-11-22(19)17-32-12-6-9-26(28(32)20-7-4-3-5-8-20)37-27(18-38(2,35)36)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,26-28H,6,9,12,17-18H2,1-2H3,(H,33,34)/p+1/t26-,27+,28-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,28,15,13,12,14,16,17,18,24,29,23,19,37,38,30,31,34,32,33,35,36/E:(4,5)(7,8)(14,15)(24,25)(30,31)(33,34)(35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s15;;s14;;s16s28;s22s23s27;d19;;;s19;s24s29;s26s28d32d33;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;s26;s27;s27;s28;s28;s29;s30;/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;4.9055,2.084,0;5.2077,.3754,0;6.5362,1.4913,0;-3.0569,5.6528,0;1.4725,3.1448,0;-1.7718,4.1135,0;-2.7608,3.9341,0;4.5612,1.1451,0;5.8897,2.261,0;6.1985,.5446,0;-3.6978,6.4204,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.1038,2.9948,0;3.3555,-2.112,0;-1.1275,3.3488,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;-3.3535,7.3593,0;4.1678,-.9544,0;2.1979,-1.2998,0;-4.683,6.2491,0;1.8525,.6702,0;3.1828,-1.1271,0;6.2299,3.2013,0;6.8416,-.2212,0;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;4.5839,2.4669,0;5.0355,-.094,0;7.0283,1.5798,0;-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;2.8631,-2.1984,0;3.848,-2.0257,0;3.4419,-2.6045,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.5177,-.2284,0;3.5026,-.0557,0;2.7511,1.3354,0;.3221,2.3928,0;
Duplicates	CHEMBL5199075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p7.sdf