CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00204_p7 (135)

Formula C₁₉H₂₈N₃O₅S₂

MW 442.57

InChIKey IXTMWRCNAAVVAI-WVUGGBKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.8734

PSA 122.77

MR 117.342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.67362

PM7_Total_Energy_ev -5093.51754

PM7_Electronic_Energy_ev -45336.79229

PM7_Dipole_Debye 24.64581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.827

PM7_COSMO_Area_square_ang 401.99

PM7_COSMO_Volue_cubic_ang 523.62

PM7_Electron_Affinity_ev 3.827

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -7.4515

PM7_Electronigativity_ev 7.4515

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 7.659656814733067

OPENEYE_Name (~{R})-2-[4-(methanesulfonamido)phenoxy]ethyl-[2-[4-(methanesulfonamido)phenyl]ethyl]-methyl-ammonium

SMILES c1cc(ccc1CC[NH+](C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C

Canonical_SMILES C[N@H+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1/fC19H28N3O5S2/h22H/q+1

InChI_3D 1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,20,21,22,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:57cCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s9;s16;;s18;s10;s11;s13s17s18;;;;;s12s19;s14s20d23d24;s15s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,-6.5052,0;-1.7425,-8.0077,0;-1.7395,-6.0026,0;-.872,-7.5051,0;;0,2.0104,0;-2.6071,-7.5052,0;-.866,-6.5,0;-1,-3,0;-1.7321,4.7604,0;-4.1226,-10.3802,0;0,-1,0;0,-2,0;0,-4,0;0,-5,0;0,3.7604,0;-4.1226,-8.3802,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;-5.1226,-9.3802,0;-3.1226,-9.3802,0;0,-6,0;-.866,4.2604,0;-4.1226,-9.3802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,-6.2558,0;-1.7432,-8.5077,0;-1.7409,-5.5026,0;-.4397,-7.7564,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-3.6226,-10.3802,0;-4.6226,-10.3802,0;-4.1226,-10.8802,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;.433,4.0104,0;-4.5556,-8.1302,0;.5,-3,0;

Duplicates DB00204_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p7.sdf

Formula	C₁₉H₂₈N₃O₅S₂
MW	442.57
InChIKey	IXTMWRCNAAVVAI-WVUGGBKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.8734
PSA	122.77
MR	117.342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.67362
PM7_Total_Energy_ev	-5093.51754
PM7_Electronic_Energy_ev	-45336.79229
PM7_Dipole_Debye	24.64581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.827
PM7_COSMO_Area_square_ang	401.99
PM7_COSMO_Volue_cubic_ang	523.62
PM7_Electron_Affinity_ev	3.827
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-7.4515
PM7_Electronigativity_ev	7.4515
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	7.659656814733067
OPENEYE_Name	(~{R})-2-[4-(methanesulfonamido)phenoxy]ethyl-[2-[4-(methanesulfonamido)phenyl]ethyl]-methyl-ammonium
SMILES	c1cc(ccc1CC[NH+](C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C
Canonical_SMILES	C[N@H+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1/fC19H28N3O5S2/h22H/q+1
InChI_3D	1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,20,21,22,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:57cCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s9;s16;;s18;s10;s11;s13s17s18;;;;;s12s19;s14s20d23d24;s15s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,-6.5052,0;-1.7425,-8.0077,0;-1.7395,-6.0026,0;-.872,-7.5051,0;;0,2.0104,0;-2.6071,-7.5052,0;-.866,-6.5,0;-1,-3,0;-1.7321,4.7604,0;-4.1226,-10.3802,0;0,-1,0;0,-2,0;0,-4,0;0,-5,0;0,3.7604,0;-4.1226,-8.3802,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;-5.1226,-9.3802,0;-3.1226,-9.3802,0;0,-6,0;-.866,4.2604,0;-4.1226,-9.3802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,-6.2558,0;-1.7432,-8.5077,0;-1.7409,-5.5026,0;-.4397,-7.7564,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-3.6226,-10.3802,0;-4.6226,-10.3802,0;-4.1226,-10.8802,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;.433,4.0104,0;-4.5556,-8.1302,0;.5,-3,0;
Duplicates	DB00204_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p7.sdf