CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106982_p0 (7414)

Formula C₂₈H₃₈N₂O₃S

MW 482.68

InChIKey JYDQSSJQXSQYRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.6129

PSA 66.07

MR 146.458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.92326

PM7_Total_Energy_ev -5388.06287

PM7_Electronic_Energy_ev -52071.82892

PM7_Dipole_Debye 5.84884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 492.93

PM7_COSMO_Volue_cubic_ang 611.29

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.5744904183291015

OPENEYE_Name (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)C)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccc(cc1)S(=O)(=O)C)C

InChI 1/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3

InChI_3D 1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,10,11,9,22,12,8,13,23,29,30,31,32,33,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(32,33)/CRV:34.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;;s9s22;s13s20s21;s18s19s23;d13;;;s12s27d32d33;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;3.0564,-3.6496,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;3.4133,-5.6333,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;4.9466,-4.3493,0;4.822,-5.758,0;4.18,-4.9913,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;3.7343,-6.0167,0;3.0923,-5.25,0;3.03,-5.9544,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL106982_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p0.sdf

Formula	C₂₈H₃₈N₂O₃S
MW	482.68
InChIKey	JYDQSSJQXSQYRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.6129
PSA	66.07
MR	146.458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.92326
PM7_Total_Energy_ev	-5388.06287
PM7_Electronic_Energy_ev	-52071.82892
PM7_Dipole_Debye	5.84884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	492.93
PM7_COSMO_Volue_cubic_ang	611.29
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.5744904183291015
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccc(cc1)S(=O)(=O)C)C
InChI	1/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3
InChI_3D	1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,10,11,9,22,12,8,13,23,29,30,31,32,33,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(32,33)/CRV:34.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;;s9s22;s13s20s21;s18s19s23;d13;;;s12s27d32d33;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;3.0564,-3.6496,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;3.4133,-5.6333,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;4.9466,-4.3493,0;4.822,-5.758,0;4.18,-4.9913,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;3.7343,-6.0167,0;3.0923,-5.25,0;3.03,-5.9544,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL106982_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p0.sdf