CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08897 (8521)

Formula C₂₆H₃₀NO₄S₂

MW 484.65

InChIKey ASMXXROZKSBQIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.6256

PSA 112.24

MR 136.509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.19221

PM7_Total_Energy_ev -5311.49463

PM7_Electronic_Energy_ev -50815.66765

PM7_Dipole_Debye 13.05188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 457.65

PM7_COSMO_Volue_cubic_ang 588.03

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -7.3015

PM7_Electronigativity_ev 7.3015

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 7.294007695991244

OPENEYE_Name [(3~{R})-1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate

SMILES c1ccc(cc1)OCCC[N+]23CCC(CC2)C(C3)OC(=O)C(c4cccs4)(c5cccs5)O

Canonical_SMILES O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N@+]2(CCCOc3ccccc3)CC[C@H]1CC2

InChI 1/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1

InChI_3D 1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20-,22-,27+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,23,6,7,8,9,16,17,24,18,19,25,10,11,20,21,12,22,13,14,15,26,27,28,29,30,31,32,33/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(23,24)(32,33)/CRV:27+1/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;s4;s5;d4;d5;d6s7;d8;d9;;;;s16;s17;;s16s17;s20s21;;s23;s23;s13s14s15;s18s19s20s24;d15;s26;s12s25;s15s22;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s29;/rC:1.855,7.6525,0;1.8579,6.6525,0;.9904,8.155,0;3.8646,2.3345,0;4.7427,-2.674,0;.9874,6.1499,0;.1199,7.6524,0;4.3326,1.4491,0;4.8817,-1.6822,0;2.8799,2.1606,0;3.7576,-2.8455,0;.1139,6.6473,0;3.6369,.7286,0;3.9823,-1.2413,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,4.1473,0;-.7521,3.1473,0;-.7521,5.1473,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;4.7946,-.0837,0;-.7521,6.1473,0;2.1826,.3376,0;2.7349,1.1708,0;3.2845,-1.964,0;2.288,7.9025,0;2.2913,6.4031,0;.9911,8.655,0;4.0842,2.7837,0;5.1021,-3.0216,0;.9888,5.6499,0;-.3124,7.9037,0;4.8277,1.379,0;5.3233,-1.4478,0;2.5212,2.5089,0;3.5388,-3.295,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.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;-.7521,-1.1591,0;.629,-.4348,0;-1.2521,4.1473,0;-.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;-1.2521,5.1473,0;-.2521,5.1473,0;5.1156,-.467,0;

Duplicates DB08897

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08897.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08897.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08897.sdf

Formula	C₂₆H₃₀NO₄S₂
MW	484.65
InChIKey	ASMXXROZKSBQIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.6256
PSA	112.24
MR	136.509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.19221
PM7_Total_Energy_ev	-5311.49463
PM7_Electronic_Energy_ev	-50815.66765
PM7_Dipole_Debye	13.05188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	457.65
PM7_COSMO_Volue_cubic_ang	588.03
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-7.3015
PM7_Electronigativity_ev	7.3015
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	7.294007695991244
OPENEYE_Name	[(3~{R})-1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate
SMILES	c1ccc(cc1)OCCC[N+]23CCC(CC2)C(C3)OC(=O)C(c4cccs4)(c5cccs5)O
Canonical_SMILES	O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N@+]2(CCCOc3ccccc3)CC[C@H]1CC2
InChI	1/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1
InChI_3D	1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20-,22-,27+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,23,6,7,8,9,16,17,24,18,19,25,10,11,20,21,12,22,13,14,15,26,27,28,29,30,31,32,33/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(23,24)(32,33)/CRV:27+1/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;s4;s5;d4;d5;d6s7;d8;d9;;;;s16;s17;;s16s17;s20s21;;s23;s23;s13s14s15;s18s19s20s24;d15;s26;s12s25;s15s22;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s29;/rC:1.855,7.6525,0;1.8579,6.6525,0;.9904,8.155,0;3.8646,2.3345,0;4.7427,-2.674,0;.9874,6.1499,0;.1199,7.6524,0;4.3326,1.4491,0;4.8817,-1.6822,0;2.8799,2.1606,0;3.7576,-2.8455,0;.1139,6.6473,0;3.6369,.7286,0;3.9823,-1.2413,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,4.1473,0;-.7521,3.1473,0;-.7521,5.1473,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;4.7946,-.0837,0;-.7521,6.1473,0;2.1826,.3376,0;2.7349,1.1708,0;3.2845,-1.964,0;2.288,7.9025,0;2.2913,6.4031,0;.9911,8.655,0;4.0842,2.7837,0;5.1021,-3.0216,0;.9888,5.6499,0;-.3124,7.9037,0;4.8277,1.379,0;5.3233,-1.4478,0;2.5212,2.5089,0;3.5388,-3.295,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.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;-.7521,-1.1591,0;.629,-.4348,0;-1.2521,4.1473,0;-.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;-1.2521,5.1473,0;-.2521,5.1473,0;5.1156,-.467,0;
Duplicates	DB08897
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08897.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08897.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08897.sdf