CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11719_p7 (9423)

Formula C₁₆H₂₁N₂O₃S₂

MW 353.47

InChIKey VCNSPGHSQPMCFF-GSFPIRFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.2738

PSA 107.51

MR 94.4071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.63715

PM7_Total_Energy_ev -3853.32357

PM7_Electronic_Energy_ev -29843.65521

PM7_Dipole_Debye 7.17323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.15

PM7_LUMO_Energy_ev -4.292

PM7_COSMO_Area_square_ang 344.5

PM7_COSMO_Volue_cubic_ang 416.2

PM7_Electron_Affinity_ev 4.292

PM7_Ionization_Energy_ev 11.15

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -7.721

PM7_Electronigativity_ev 7.721

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 8.692598571011956

OPENEYE_Name dimethyl-[[2-(4-methylsulfanylphenoxy)-5-sulfamoyl-phenyl]methyl]ammonium

SMILES c1cc(ccc1Oc2ccc(cc2C[NH+](C)C)S(=O)(=O)N)SC

Canonical_SMILES CSc1ccc(cc1)Oc1ccc(cc1C[NH+](C)C)S(=O)(=O)N

InChI 1/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)/p+1/fC16H21N2O3S2/h18H,17H2/q+1

InChI_3D 1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)/p+1

AuxInfo 1/1/N:13,14,15,1,2,4,5,6,3,7,16,8,9,11,12,10,17,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(19,20)/F:m/E:m/CRV:23.6/rA:44nCCCCCCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;;;s8;;s13s14s16;;;s9s10;s11s15;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-.9975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-1.5001,0;1.7337,-3.0026,0;.8631,-2.5,0;;.866,-1.5,0;0,2.0104,0;2.6071,-2.5052,0;-1.3691,-2.6308,0;-1.7371,-3.9963,0;-.866,3.5104,0;-.0036,-2.9988,0;4.3391,-3.5052,0;-.8704,-3.4975,0;3.9731,-2.1392,0;2.9731,-3.8712,0;0,-1,0;0,3.0104,0;3.4731,-3.0052,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.2488,0;1.7322,-3.5026,0;-.9357,-2.3814,0;-1.8025,-2.8801,0;-1.6185,-2.1974,0;-1.9865,-3.5629,0;-1.4878,-4.4296,0;-2.1705,-4.2456,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.253,-2.5654,0;.2457,-3.4321,0;4.7721,-3.2552,0;4.3391,-4.0052,0;-.621,-3.9309,0;

Duplicates DB11719_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p7.sdf

Formula	C₁₆H₂₁N₂O₃S₂
MW	353.47
InChIKey	VCNSPGHSQPMCFF-GSFPIRFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.2738
PSA	107.51
MR	94.4071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.63715
PM7_Total_Energy_ev	-3853.32357
PM7_Electronic_Energy_ev	-29843.65521
PM7_Dipole_Debye	7.17323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.15
PM7_LUMO_Energy_ev	-4.292
PM7_COSMO_Area_square_ang	344.5
PM7_COSMO_Volue_cubic_ang	416.2
PM7_Electron_Affinity_ev	4.292
PM7_Ionization_Energy_ev	11.15
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-7.721
PM7_Electronigativity_ev	7.721
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	8.692598571011956
OPENEYE_Name	dimethyl-[[2-(4-methylsulfanylphenoxy)-5-sulfamoyl-phenyl]methyl]ammonium
SMILES	c1cc(ccc1Oc2ccc(cc2C[NH+](C)C)S(=O)(=O)N)SC
Canonical_SMILES	CSc1ccc(cc1)Oc1ccc(cc1C[NH+](C)C)S(=O)(=O)N
InChI	1/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)/p+1/fC16H21N2O3S2/h18H,17H2/q+1
InChI_3D	1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)/p+1
AuxInfo	1/1/N:13,14,15,1,2,4,5,6,3,7,16,8,9,11,12,10,17,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(19,20)/F:m/E:m/CRV:23.6/rA:44nCCCCCCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;;;s8;;s13s14s16;;;s9s10;s11s15;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-.9975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-1.5001,0;1.7337,-3.0026,0;.8631,-2.5,0;;.866,-1.5,0;0,2.0104,0;2.6071,-2.5052,0;-1.3691,-2.6308,0;-1.7371,-3.9963,0;-.866,3.5104,0;-.0036,-2.9988,0;4.3391,-3.5052,0;-.8704,-3.4975,0;3.9731,-2.1392,0;2.9731,-3.8712,0;0,-1,0;0,3.0104,0;3.4731,-3.0052,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.2488,0;1.7322,-3.5026,0;-.9357,-2.3814,0;-1.8025,-2.8801,0;-1.6185,-2.1974,0;-1.9865,-3.5629,0;-1.4878,-4.4296,0;-2.1705,-4.2456,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.253,-2.5654,0;.2457,-3.4321,0;4.7721,-3.2552,0;4.3391,-4.0052,0;-.621,-3.9309,0;
Duplicates	DB11719_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p7.sdf