CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05938_p7 (5601)

Formula C₁₆H₂₂NO₂S

MW 292.42

InChIKey HQNACSFBDBYLJP-FLENDRKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.6791

PSA 62.14

MR 88.3465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.65028

PM7_Total_Energy_ev -3207.88662

PM7_Electronic_Energy_ev -24711.58114

PM7_Dipole_Debye 14.25321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.742

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 297.66

PM7_COSMO_Volue_cubic_ang 376.32

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 10.742

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 7.585637722829212

OPENEYE_Name 1-[3-[2-(benzothiophen-5-yl)ethoxy]propyl]azetidin-1-ium-3-ol

SMILES c1cc2c(ccs2)cc1CCOCCC[NH+]3CC(C3)O

Canonical_SMILES O[C@@H]1C[N@@H+](C1)CCCOCCc1ccc2c(c1)ccs2

InChI 1/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2/p+1/fC16H22NO2S/h17H/q+1

InChI_3D 1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2/p+1

AuxInfo 1/1/N:13,1,2,12,3,14,16,15,5,4,9,10,7,6,11,8,17,18,19,20/E:(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;;s9s10;s7;;s13;s12;s13;s9s10s14;s11;s15s16;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s17;/rC:.1768,9.2533,0;.1774,10.259,0;2.6763,10.9107,0;1.9129,9.2418,0;2.2727,11.8335,0;1.9234,10.2418,0;1.0445,8.7447,0;1.0546,10.751,0;.0051,.9999,0;.9999,-.0051,0;;1.0394,7.7447,0;1.019,3.7448,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.005,.9948,0;-.0051,-1,0;1.0292,5.7447,0;1.2705,11.7346,0;-.2571,9.0048,0;-.2539,10.5118,0;3.1647,10.8035,0;2.3441,8.9888,0;2.5255,12.2648,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.5394,7.7422,0;.5394,7.7473,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;1.5241,4.7422,0;-.4394,-1.2478,0;1.505,.9922,0;

Duplicates DB05938_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p7.sdf

Formula	C₁₆H₂₂NO₂S
MW	292.42
InChIKey	HQNACSFBDBYLJP-FLENDRKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.6791
PSA	62.14
MR	88.3465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.65028
PM7_Total_Energy_ev	-3207.88662
PM7_Electronic_Energy_ev	-24711.58114
PM7_Dipole_Debye	14.25321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.742
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	297.66
PM7_COSMO_Volue_cubic_ang	376.32
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	10.742
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	7.585637722829212
OPENEYE_Name	1-[3-[2-(benzothiophen-5-yl)ethoxy]propyl]azetidin-1-ium-3-ol
SMILES	c1cc2c(ccs2)cc1CCOCCC[NH+]3CC(C3)O
Canonical_SMILES	O[C@@H]1C[N@@H+](C1)CCCOCCc1ccc2c(c1)ccs2
InChI	1/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2/p+1/fC16H22NO2S/h17H/q+1
InChI_3D	1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2/p+1
AuxInfo	1/1/N:13,1,2,12,3,14,16,15,5,4,9,10,7,6,11,8,17,18,19,20/E:(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;;s9s10;s7;;s13;s12;s13;s9s10s14;s11;s15s16;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s17;/rC:.1768,9.2533,0;.1774,10.259,0;2.6763,10.9107,0;1.9129,9.2418,0;2.2727,11.8335,0;1.9234,10.2418,0;1.0445,8.7447,0;1.0546,10.751,0;.0051,.9999,0;.9999,-.0051,0;;1.0394,7.7447,0;1.019,3.7448,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.005,.9948,0;-.0051,-1,0;1.0292,5.7447,0;1.2705,11.7346,0;-.2571,9.0048,0;-.2539,10.5118,0;3.1647,10.8035,0;2.3441,8.9888,0;2.5255,12.2648,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.5394,7.7422,0;.5394,7.7473,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;1.5241,4.7422,0;-.4394,-1.2478,0;1.505,.9922,0;
Duplicates	DB05938_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p7.sdf