CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00204_p0 (134)

Formula C₁₉H₂₇N₃O₅S₂

MW 441.56

InChIKey IXTMWRCNAAVVAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 4.2905

PSA 121.57

MR 116.084

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.04914

PM7_Total_Energy_ev -5085.98853

PM7_Electronic_Energy_ev -44983.80025

PM7_Dipole_Debye 12.33249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 394.2

PM7_COSMO_Volue_cubic_ang 525.81

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.186194663088849

OPENEYE_Name ~{N}-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methyl-amino]ethyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1CCN(C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/CRV:28.6,29.6/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-7.0129,0;3.4656,-7.0129,0;1.7306,-6.0077,0;3.4656,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;-.866,-3.5,0;-1.7321,4.7604,0;2.9641,-10.6264,0;0,-1,0;0,-2,0;.866,-3.5,0;1.7321,-4,0;0,3.7604,0;2.5981,-9.2604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;3.9641,-8.8944,0;4.3301,-10.2604,0;2.5981,-4.5,0;-.866,4.2604,0;3.4641,-9.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,-7.2635,0;3.8982,-7.2635,0;1.2968,-5.759,0;3.8993,-5.759,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3.3971,-10.8764,0;2.5311,-10.3764,0;2.7141,-11.0594,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.616,-3.933,0;1.116,-3.067,0;1.9821,-3.567,0;1.4821,-4.433,0;.433,4.0104,0;2.1651,-9.5104,0;

Duplicates DB00204_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p0.sdf

Formula	C₁₉H₂₇N₃O₅S₂
MW	441.56
InChIKey	IXTMWRCNAAVVAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	4.2905
PSA	121.57
MR	116.084
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.04914
PM7_Total_Energy_ev	-5085.98853
PM7_Electronic_Energy_ev	-44983.80025
PM7_Dipole_Debye	12.33249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	394.2
PM7_COSMO_Volue_cubic_ang	525.81
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.186194663088849
OPENEYE_Name	~{N}-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methyl-amino]ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1CCN(C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/CRV:28.6,29.6/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-7.0129,0;3.4656,-7.0129,0;1.7306,-6.0077,0;3.4656,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;-.866,-3.5,0;-1.7321,4.7604,0;2.9641,-10.6264,0;0,-1,0;0,-2,0;.866,-3.5,0;1.7321,-4,0;0,3.7604,0;2.5981,-9.2604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;3.9641,-8.8944,0;4.3301,-10.2604,0;2.5981,-4.5,0;-.866,4.2604,0;3.4641,-9.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,-7.2635,0;3.8982,-7.2635,0;1.2968,-5.759,0;3.8993,-5.759,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3.3971,-10.8764,0;2.5311,-10.3764,0;2.7141,-11.0594,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.616,-3.933,0;1.116,-3.067,0;1.9821,-3.567,0;1.4821,-4.433,0;.433,4.0104,0;2.1651,-9.5104,0;
Duplicates	DB00204_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00204_p0.sdf