CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106982_p7 (7415)

Formula C₂₈H₃₉N₂O₃S

MW 483.69

InChIKey JYDQSSJQXSQYRG-YBWCPAKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.8271

PSA 67.27

MR 147.421

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.6059

PM7_Total_Energy_ev -5395.4001

PM7_Electronic_Energy_ev -52667.50493

PM7_Dipole_Debye 12.91958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -3.626

PM7_COSMO_Area_square_ang 494.27

PM7_COSMO_Volue_cubic_ang 614.45

PM7_Electron_Affinity_ev 3.626

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -7.626

PM7_Electronigativity_ev 7.626

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 7.2694845

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

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)C)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[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/p+1/fC28H39N2O3S/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:34.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.0564,-3.6496,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;2.9318,-5.0583,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;4.4651,-3.7743,0;4.3405,-5.183,0;3.6984,-4.4163,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;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;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;3.2528,-5.4417,0;2.6108,-4.675,0;2.5484,-5.3794,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL106982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p7.sdf

Formula	C₂₈H₃₉N₂O₃S
MW	483.69
InChIKey	JYDQSSJQXSQYRG-YBWCPAKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.8271
PSA	67.27
MR	147.421
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.6059
PM7_Total_Energy_ev	-5395.4001
PM7_Electronic_Energy_ev	-52667.50493
PM7_Dipole_Debye	12.91958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-3.626
PM7_COSMO_Area_square_ang	494.27
PM7_COSMO_Volue_cubic_ang	614.45
PM7_Electron_Affinity_ev	3.626
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-7.626
PM7_Electronigativity_ev	7.626
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	7.2694845
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-ium-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[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/p+1/fC28H39N2O3S/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:34.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.0564,-3.6496,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;2.9318,-5.0583,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;4.4651,-3.7743,0;4.3405,-5.183,0;3.6984,-4.4163,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;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;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;3.2528,-5.4417,0;2.6108,-4.675,0;2.5484,-5.3794,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL106982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106982_p7.sdf