CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199075_p0 (2542019)

Formula C₂₉H₃₁Cl₂NO₅S

MW 576.53

InChIKey XBACYIOZLSYPCB-NSJMMFDCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 1

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 5.61

logP 7.5269

PSA 92.29

MR 155.529

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.76705

PM7_Total_Energy_ev -6353.30233

PM7_Electronic_Energy_ev -63554.55288

PM7_Dipole_Debye 1.7928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 514.82

PM7_COSMO_Volue_cubic_ang 670.72

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.803221775176786

OPENEYE_Name 4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-methylsulfonyl-ethoxy]-2-phenyl-1-piperidyl]methyl]-3-methyl-benzoic acid

SMILES c1ccc(cc1)C2C(CCCN2Cc3ccc(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]1CCCN([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/h33H

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)/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:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,28,15,13,12,14,16,17,18,24,29,23,19,37,38,30,34,31,32,33,35,36/E:(4,5)(7,8)(14,15)(24,25)(30,31)(35,36)/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;.8721,7.0105,0;2.2027,2.6175,0;.5747,3.2173,0;.872,6.0104,0;-.8631,7.0155,0;4.9055,2.084,0;5.2077,.3754,0;6.5362,1.4913,0;.0089,7.5155,0;1.2132,2.441,0;0,5.5104,0;-.872,6.0104,0;4.5612,1.1451,0;5.8897,2.261,0;6.1985,.5446,0;.0133,8.5155,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7395,5.513,0;3.3555,-2.112,0;0,3.7604,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;.8816,9.0117,0;4.1678,-.9544,0;2.1979,-1.2998,0;-.8505,9.0193,0;1.8525,.6702,0;3.1828,-1.1271,0;6.2299,3.2013,0;6.8416,-.2212,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;1.3058,7.2592,0;2.5238,2.2342,0;.0817,3.1339,0;1.3046,5.7598,0;-1.2946,7.2681,0;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;-1.4907,5.0792,0;-1.9882,5.9467,0;-2.1732,5.2642,0;2.8631,-2.1984,0;3.848,-2.0257,0;3.4419,-2.6045,0;-.5,3.7604,0;.5,3.7604,0;2.5177,-.2284,0;3.5026,-.0557,0;2.7511,1.3354,0;-.8483,9.5193,0;

Duplicates CHEMBL5199075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p0.sdf

Formula	C₂₉H₃₁Cl₂NO₅S
MW	576.53
InChIKey	XBACYIOZLSYPCB-NSJMMFDCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	1
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	5.61
logP	7.5269
PSA	92.29
MR	155.529
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.76705
PM7_Total_Energy_ev	-6353.30233
PM7_Electronic_Energy_ev	-63554.55288
PM7_Dipole_Debye	1.7928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	514.82
PM7_COSMO_Volue_cubic_ang	670.72
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.803221775176786
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-methylsulfonyl-ethoxy]-2-phenyl-1-piperidyl]methyl]-3-methyl-benzoic acid
SMILES	c1ccc(cc1)C2C(CCCN2Cc3ccc(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]1CCCN([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/h33H
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)/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:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,28,15,13,12,14,16,17,18,24,29,23,19,37,38,30,34,31,32,33,35,36/E:(4,5)(7,8)(14,15)(24,25)(30,31)(35,36)/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;.8721,7.0105,0;2.2027,2.6175,0;.5747,3.2173,0;.872,6.0104,0;-.8631,7.0155,0;4.9055,2.084,0;5.2077,.3754,0;6.5362,1.4913,0;.0089,7.5155,0;1.2132,2.441,0;0,5.5104,0;-.872,6.0104,0;4.5612,1.1451,0;5.8897,2.261,0;6.1985,.5446,0;.0133,8.5155,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7395,5.513,0;3.3555,-2.112,0;0,3.7604,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;.8816,9.0117,0;4.1678,-.9544,0;2.1979,-1.2998,0;-.8505,9.0193,0;1.8525,.6702,0;3.1828,-1.1271,0;6.2299,3.2013,0;6.8416,-.2212,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;1.3058,7.2592,0;2.5238,2.2342,0;.0817,3.1339,0;1.3046,5.7598,0;-1.2946,7.2681,0;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;-1.4907,5.0792,0;-1.9882,5.9467,0;-2.1732,5.2642,0;2.8631,-2.1984,0;3.848,-2.0257,0;3.4419,-2.6045,0;-.5,3.7604,0;.5,3.7604,0;2.5177,-.2284,0;3.5026,-.0557,0;2.7511,1.3354,0;-.8483,9.5193,0;
Duplicates	CHEMBL5199075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199075_p0.sdf