CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106569_s0_p7 (6941)

Formula C₃₄H₄₂N₃O₂S₂

MW 588.84

InChIKey GILCGZNDDDZZSV-QHMSHBSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

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 2

XLogP3 0

XLogP 7.85

logP 8.5723

PSA 91.33

MR 175.858

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.94517

PM7_Total_Energy_ev -6239.63276

PM7_Electronic_Energy_ev -70166.26993

PM7_Dipole_Debye 7.356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -3.589

PM7_COSMO_Area_square_ang 544.12

PM7_COSMO_Volue_cubic_ang 740.99

PM7_Electron_Affinity_ev 3.589

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -7.376

PM7_Electronigativity_ev 7.376

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 7.183176128861896

OPENEYE_Name ~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-ium-1-yl]butyl]-5-(2-pyridyl)thiophene-2-sulfonamide

SMILES c1ccc(cc1)CCCC2CC[NH+](CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4ccc(s4)c5ccccn5

Canonical_SMILES CN(S(=O)(=O)c1ccc(s1)c1ccccn1)C[C@@H](c1ccccc1)CC[N@@H+]1CC[C@H](CC1)CCCc1ccccc1

InChI 1/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3/p+1/fC34H42N3O2S2/h37H/q+1

InChI_3D 1S/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3/p+1/t31-/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,30,9,10,28,29,11,12,13,14,15,22,23,31,16,24,25,32,33,17,26,18,34,19,20,21,35,37,36,38,39,40,41/E:(4,5)(6,7)(11,12)(15,16)(20,21)(24,25)(38,39)/F:m/E:m/CRV:41.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;s22s23;;s17;s26;s28s29;;s31;;s18s31s33;d16s19;s24s25s32;s27s33;;;s20s21;s21s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;/rC:17.7541,5.1167,0;5.2598,8.9646,0;17.3429,4.2051,0;17.1749,5.9319,0;6.1726,8.5562,0;4.4463,8.3831,0;;-.8675,.4975,0;16.3425,4.1077,0;16.1744,5.8346,0;6.273,7.556,0;4.5466,7.3829,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;15.7531,4.922,0;5.4604,6.9643,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;10.125,4.0269,0;11.1048,5.4587,0;9.2954,4.5946,0;10.2753,6.0264,0;11.0255,4.4618,0;3.0611,5.8352,0;14.7578,4.8251,0;12.7672,4.6314,0;13.7625,4.7282,0;6.6301,5.3228,0;7.6251,5.4226,0;4.6401,5.1232,0;5.6351,5.223,0;0,2.0104,0;9.3664,5.5972,0;3.6451,5.0234,0;4.1456,3.7008,0;2.3224,4.5229,0;1.8395,2.9951,0;3.234,4.1118,0;18.2517,5.1651,0;5.2099,9.4621,0;17.6343,3.7988,0;17.3824,6.3868,0;6.5781,8.8487,0;3.9908,8.5893,0;0,-.5,0;-1.3001,.2469,0;16.1369,3.6519,0;15.8848,6.2422,0;6.7294,7.3518,0;4.1398,7.0921,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;10.4169,3.621,0;9.7756,3.6692,0;11.3117,5.9139,0;11.5889,5.3336,0;9.0899,4.1388,0;8.8106,4.7169,0;9.9857,6.434,0;10.6257,6.383,0;11.1605,3.9804,0;2.6552,5.5433,0;3.467,6.1272,0;2.7692,6.2411,0;14.8063,4.3274,0;14.7094,5.3227,0;12.7188,5.129,0;12.8157,4.1337,0;13.811,4.2306,0;13.7141,5.2259,0;6.68,4.8253,0;6.5802,5.8203,0;7.5752,5.9201,0;7.675,4.9251,0;4.69,4.6257,0;4.5902,5.6207,0;5.685,4.7255,0;9.2327,6.079,0;

Duplicates CHEMBL106569_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p7.sdf

Formula	C₃₄H₄₂N₃O₂S₂
MW	588.84
InChIKey	GILCGZNDDDZZSV-QHMSHBSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
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	2
XLogP3	0
XLogP	7.85
logP	8.5723
PSA	91.33
MR	175.858
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.94517
PM7_Total_Energy_ev	-6239.63276
PM7_Electronic_Energy_ev	-70166.26993
PM7_Dipole_Debye	7.356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-3.589
PM7_COSMO_Area_square_ang	544.12
PM7_COSMO_Volue_cubic_ang	740.99
PM7_Electron_Affinity_ev	3.589
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-7.376
PM7_Electronigativity_ev	7.376
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	7.183176128861896
OPENEYE_Name	~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-ium-1-yl]butyl]-5-(2-pyridyl)thiophene-2-sulfonamide
SMILES	c1ccc(cc1)CCCC2CC[NH+](CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4ccc(s4)c5ccccn5
Canonical_SMILES	CN(S(=O)(=O)c1ccc(s1)c1ccccn1)C[C@@H](c1ccccc1)CC[N@@H+]1CC[C@H](CC1)CCCc1ccccc1
InChI	1/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3/p+1/fC34H42N3O2S2/h37H/q+1
InChI_3D	1S/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3/p+1/t31-/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,30,9,10,28,29,11,12,13,14,15,22,23,31,16,24,25,32,33,17,26,18,34,19,20,21,35,37,36,38,39,40,41/E:(4,5)(6,7)(11,12)(15,16)(20,21)(24,25)(38,39)/F:m/E:m/CRV:41.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;s22s23;;s17;s26;s28s29;;s31;;s18s31s33;d16s19;s24s25s32;s27s33;;;s20s21;s21s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;/rC:17.7541,5.1167,0;5.2598,8.9646,0;17.3429,4.2051,0;17.1749,5.9319,0;6.1726,8.5562,0;4.4463,8.3831,0;;-.8675,.4975,0;16.3425,4.1077,0;16.1744,5.8346,0;6.273,7.556,0;4.5466,7.3829,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;15.7531,4.922,0;5.4604,6.9643,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;10.125,4.0269,0;11.1048,5.4587,0;9.2954,4.5946,0;10.2753,6.0264,0;11.0255,4.4618,0;3.0611,5.8352,0;14.7578,4.8251,0;12.7672,4.6314,0;13.7625,4.7282,0;6.6301,5.3228,0;7.6251,5.4226,0;4.6401,5.1232,0;5.6351,5.223,0;0,2.0104,0;9.3664,5.5972,0;3.6451,5.0234,0;4.1456,3.7008,0;2.3224,4.5229,0;1.8395,2.9951,0;3.234,4.1118,0;18.2517,5.1651,0;5.2099,9.4621,0;17.6343,3.7988,0;17.3824,6.3868,0;6.5781,8.8487,0;3.9908,8.5893,0;0,-.5,0;-1.3001,.2469,0;16.1369,3.6519,0;15.8848,6.2422,0;6.7294,7.3518,0;4.1398,7.0921,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;10.4169,3.621,0;9.7756,3.6692,0;11.3117,5.9139,0;11.5889,5.3336,0;9.0899,4.1388,0;8.8106,4.7169,0;9.9857,6.434,0;10.6257,6.383,0;11.1605,3.9804,0;2.6552,5.5433,0;3.467,6.1272,0;2.7692,6.2411,0;14.8063,4.3274,0;14.7094,5.3227,0;12.7188,5.129,0;12.8157,4.1337,0;13.811,4.2306,0;13.7141,5.2259,0;6.68,4.8253,0;6.5802,5.8203,0;7.5752,5.9201,0;7.675,4.9251,0;4.69,4.6257,0;4.5902,5.6207,0;5.685,4.7255,0;9.2327,6.079,0;
Duplicates	CHEMBL106569_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p7.sdf