CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16226 (12926)

Formula C₄₀H₅₆N₃O₄S

MW 674.96

InChIKey STPKWKPURVSAJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.72

logP 7.602

PSA 78.46

MR 205.292

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.09343

PM7_Total_Energy_ev -7578.58039

PM7_Electronic_Energy_ev -88219.35674

PM7_Dipole_Debye 45.3353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -4.161

PM7_COSMO_Area_square_ang 681.13

PM7_COSMO_Volue_cubic_ang 854.68

PM7_Electron_Affinity_ev 4.161

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 5.233

PM7_Global_Hardness_ev 2.6165

PM7_Global_Softness_ev 0.38218994840435694

PM7_Chemical_Potential_ev -6.7775

PM7_Electronigativity_ev 6.7775

PM7_Back_Donation_Energy_ev -0.654125

PM7_Electrophilicity_ev 8.777853286833556

OPENEYE_Name (4~{R},5~{R})-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2~{H}-1$l^{6}-benzothiepin-4-ol

SMILES c1cc(ccc1C2c3cc(ccc3S(=O)(=O)CC(C2O)(CCCC)CCCC)N(C)C)OCc4ccc(cc4)C[N+]56CCN(CC5)CC6

Canonical_SMILES CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCc1ccc(cc1)C[N@+]13CCN(CC1)CC3)cc(cc2)N(C)C

InChI 1/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1

InChI_3D 1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1

AuxInfo 1/0/N:29,30,31,32,37,38,39,40,3,4,5,6,1,2,7,8,9,10,35,36,19,20,21,22,23,24,11,33,34,25,14,15,12,16,17,13,18,26,27,28,42,41,43,46,44,45,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(21,22,23)(24,25,26)(45,46)/CRV:43+1,48.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;d1;s2;d7;;s1d2;s11;s3d4;s5d6;s7d11;s8d9;s10d13;;;;s19;s20;s21;;s12s13;s26;s25s27;;;;;s14;s15;s28;s28;s29;s30;s35s37;s36s38;s19s20s21;s16s31s32;s22s23s24s33;;;s27;s17s34;s18s25d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s46;/rC:-3.3621,8.6629,0;-2.4946,10.1654,0;.1154,4.6448,0;-1.6196,4.6448,0;.1154,5.65,0;-1.6196,5.65,0;-7.8922,10.4714,0;-2.4916,8.1603,0;-1.6241,9.6628,0;-7.4529,11.3751,0;-6.3217,9.7121,0;-3.3592,9.6629,0;-5.89,10.6173,0;-.7521,4.1473,0;-.7521,6.1577,0;-7.3267,9.64,0;-1.6181,8.6577,0;-6.4556,11.4486,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-5.2166,12.7955,0;-4.8747,10.5379,0;-4.1848,11.2838,0;-4.3404,12.2872,0;-2.9404,16.8263,0;.3971,11.9422,0;-7.201,7.9125,0;-8.7599,8.6673,0;-.7521,3.1473,0;-.7521,7.1577,0;-3.8246,13.9595,0;-2.595,12.1601,0;-3.2351,15.8707,0;-.6003,12.0149,0;-3.5299,14.9151,0;-1.5976,12.0875,0;-.7521,-.6591,0;-7.7625,8.7399,0;-.7521,2.1473,0;-7.1547,12.4926,0;-6.3103,13.4088,0;-3.6195,10.459,0;-.7521,8.1577,0;-6.1573,12.4205,0;-3.7955,8.4135,0;-2.4953,10.6654,0;.548,4.3942,0;-2.0522,4.3942,0;.5491,5.8987,0;-2.0533,5.8987,0;-8.3909,10.4352,0;-2.493,7.6603,0;-1.1918,9.9141,0;-7.7335,11.7889,0;-6.0399,9.2991,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-5.4994,13.2078,0;-4.8766,13.1622,0;-5.0229,10.0603,0;-3.72,11.468,0;-3.4182,16.9736,0;-2.4626,16.6789,0;-2.7931,17.304,0;.4334,12.4409,0;.3608,11.4435,0;.8958,11.9059,0;-6.7872,8.1933,0;-7.6147,7.6317,0;-6.9202,7.4988,0;-8.7236,8.1686,0;-8.7962,9.166,0;-9.2586,8.631,0;-.2521,3.1473,0;-1.2521,3.1473,0;-.2521,7.1577,0;-1.2521,7.1577,0;-4.3024,14.1069,0;-3.3468,13.8121,0;-2.5587,12.6588,0;-2.6313,11.6614,0;-2.7574,15.7233,0;-3.7129,16.018,0;-.6366,11.5162,0;-.564,12.5135,0;-4.0077,15.0625,0;-3.0521,14.7677,0;-1.5613,12.5862,0;-1.6339,11.5888,0;-3.8353,10.0079,0;

Duplicates DB16226

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16226.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16226.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16226.sdf

Formula	C₄₀H₅₆N₃O₄S
MW	674.96
InChIKey	STPKWKPURVSAJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.72
logP	7.602
PSA	78.46
MR	205.292
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.09343
PM7_Total_Energy_ev	-7578.58039
PM7_Electronic_Energy_ev	-88219.35674
PM7_Dipole_Debye	45.3353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-4.161
PM7_COSMO_Area_square_ang	681.13
PM7_COSMO_Volue_cubic_ang	854.68
PM7_Electron_Affinity_ev	4.161
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	5.233
PM7_Global_Hardness_ev	2.6165
PM7_Global_Softness_ev	0.38218994840435694
PM7_Chemical_Potential_ev	-6.7775
PM7_Electronigativity_ev	6.7775
PM7_Back_Donation_Energy_ev	-0.654125
PM7_Electrophilicity_ev	8.777853286833556
OPENEYE_Name	(4~{R},5~{R})-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2~{H}-1$l^{6}-benzothiepin-4-ol
SMILES	c1cc(ccc1C2c3cc(ccc3S(=O)(=O)CC(C2O)(CCCC)CCCC)N(C)C)OCc4ccc(cc4)C[N+]56CCN(CC5)CC6
Canonical_SMILES	CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCc1ccc(cc1)C[N@+]13CCN(CC1)CC3)cc(cc2)N(C)C
InChI	1/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1
InChI_3D	1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1
AuxInfo	1/0/N:29,30,31,32,37,38,39,40,3,4,5,6,1,2,7,8,9,10,35,36,19,20,21,22,23,24,11,33,34,25,14,15,12,16,17,13,18,26,27,28,42,41,43,46,44,45,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(21,22,23)(24,25,26)(45,46)/CRV:43+1,48.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;d1;s2;d7;;s1d2;s11;s3d4;s5d6;s7d11;s8d9;s10d13;;;;s19;s20;s21;;s12s13;s26;s25s27;;;;;s14;s15;s28;s28;s29;s30;s35s37;s36s38;s19s20s21;s16s31s32;s22s23s24s33;;;s27;s17s34;s18s25d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s46;/rC:-3.3621,8.6629,0;-2.4946,10.1654,0;.1154,4.6448,0;-1.6196,4.6448,0;.1154,5.65,0;-1.6196,5.65,0;-7.8922,10.4714,0;-2.4916,8.1603,0;-1.6241,9.6628,0;-7.4529,11.3751,0;-6.3217,9.7121,0;-3.3592,9.6629,0;-5.89,10.6173,0;-.7521,4.1473,0;-.7521,6.1577,0;-7.3267,9.64,0;-1.6181,8.6577,0;-6.4556,11.4486,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-5.2166,12.7955,0;-4.8747,10.5379,0;-4.1848,11.2838,0;-4.3404,12.2872,0;-2.9404,16.8263,0;.3971,11.9422,0;-7.201,7.9125,0;-8.7599,8.6673,0;-.7521,3.1473,0;-.7521,7.1577,0;-3.8246,13.9595,0;-2.595,12.1601,0;-3.2351,15.8707,0;-.6003,12.0149,0;-3.5299,14.9151,0;-1.5976,12.0875,0;-.7521,-.6591,0;-7.7625,8.7399,0;-.7521,2.1473,0;-7.1547,12.4926,0;-6.3103,13.4088,0;-3.6195,10.459,0;-.7521,8.1577,0;-6.1573,12.4205,0;-3.7955,8.4135,0;-2.4953,10.6654,0;.548,4.3942,0;-2.0522,4.3942,0;.5491,5.8987,0;-2.0533,5.8987,0;-8.3909,10.4352,0;-2.493,7.6603,0;-1.1918,9.9141,0;-7.7335,11.7889,0;-6.0399,9.2991,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-5.4994,13.2078,0;-4.8766,13.1622,0;-5.0229,10.0603,0;-3.72,11.468,0;-3.4182,16.9736,0;-2.4626,16.6789,0;-2.7931,17.304,0;.4334,12.4409,0;.3608,11.4435,0;.8958,11.9059,0;-6.7872,8.1933,0;-7.6147,7.6317,0;-6.9202,7.4988,0;-8.7236,8.1686,0;-8.7962,9.166,0;-9.2586,8.631,0;-.2521,3.1473,0;-1.2521,3.1473,0;-.2521,7.1577,0;-1.2521,7.1577,0;-4.3024,14.1069,0;-3.3468,13.8121,0;-2.5587,12.6588,0;-2.6313,11.6614,0;-2.7574,15.7233,0;-3.7129,16.018,0;-.6366,11.5162,0;-.564,12.5135,0;-4.0077,15.0625,0;-3.0521,14.7677,0;-1.5613,12.5862,0;-1.6339,11.5888,0;-3.8353,10.0079,0;
Duplicates	DB16226
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16226.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16226.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16226.sdf