CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04763 (5093)

Formula C₁₆H₂₁N₂O₂S

MW 305.41

InChIKey UXBCHTZINZNVRG-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.5705

PSA 72.42

MR 85.2194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.44252

PM7_Total_Energy_ev -3382.45979

PM7_Electronic_Energy_ev -24330.72884

PM7_Dipole_Debye 18.96294

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.611

PM7_LUMO_Energy_ev -4.961

PM7_COSMO_Area_square_ang 331.28

PM7_COSMO_Volue_cubic_ang 372.73

PM7_Electron_Affinity_ev 4.961

PM7_Ionization_Energy_ev 12.611

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -8.786

PM7_Electronigativity_ev 8.786

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 10.0906922875817

OPENEYE_Name 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

SMILES c1cc(ccc1CC[n+]2c(cc(cc2C)C)C)S(=O)(=O)N

Canonical_SMILES Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C

InChI 1/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1/f/h17H2

InChI_3D 1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1

AuxInfo 1/1/N:12,13,14,1,2,3,4,15,16,5,6,8,10,11,7,9,18,17,19,20,21/E:(2,3)(4,5)(6,7)(10,11)(13,14)(19,20)/F:m/E:m/CRV:18+1,21.6/rA:42nCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s8;s10;s11;s7;s15;d10s11s16;;;;s9s18d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;/rC:-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;-.8675,.4975,0;.8675,.4975,0;0,5.0104,0;;0,7.0208,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,9.0208,0;-1,8.0208,0;1,8.0208,0;0,8.0208,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,9.2708,0;.433,9.2708,0;

Duplicates DB04763

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04763.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04763.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04763.sdf

Formula	C₁₆H₂₁N₂O₂S
MW	305.41
InChIKey	UXBCHTZINZNVRG-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.5705
PSA	72.42
MR	85.2194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.44252
PM7_Total_Energy_ev	-3382.45979
PM7_Electronic_Energy_ev	-24330.72884
PM7_Dipole_Debye	18.96294
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.611
PM7_LUMO_Energy_ev	-4.961
PM7_COSMO_Area_square_ang	331.28
PM7_COSMO_Volue_cubic_ang	372.73
PM7_Electron_Affinity_ev	4.961
PM7_Ionization_Energy_ev	12.611
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-8.786
PM7_Electronigativity_ev	8.786
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	10.0906922875817
OPENEYE_Name	4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
SMILES	c1cc(ccc1CC[n+]2c(cc(cc2C)C)C)S(=O)(=O)N
Canonical_SMILES	Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C
InChI	1/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1/f/h17H2
InChI_3D	1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
AuxInfo	1/1/N:12,13,14,1,2,3,4,15,16,5,6,8,10,11,7,9,18,17,19,20,21/E:(2,3)(4,5)(6,7)(10,11)(13,14)(19,20)/F:m/E:m/CRV:18+1,21.6/rA:42nCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s8;s10;s11;s7;s15;d10s11s16;;;;s9s18d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;/rC:-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;-.8675,.4975,0;.8675,.4975,0;0,5.0104,0;;0,7.0208,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,9.0208,0;-1,8.0208,0;1,8.0208,0;0,8.0208,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,9.2708,0;.433,9.2708,0;
Duplicates	DB04763
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04763.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04763.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04763.sdf