CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05938_p0 (5600)

Formula C₁₆H₂₁NO₂S

MW 291.41

InChIKey HQNACSFBDBYLJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.4649

PSA 60.94

MR 87.3838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.50138

PM7_Total_Energy_ev -3200.70993

PM7_Electronic_Energy_ev -23767.76253

PM7_Dipole_Debye 2.32439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 309.52

PM7_COSMO_Volue_cubic_ang 370.26

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.3962396125414225

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

SMILES c1cc2c(ccs2)cc1CCOCCCN3CC(C3)O

Canonical_SMILES OC1CN(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

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

AuxInfo 1/0/N:13,1,2,12,3,14,16,15,5,4,9,10,7,6,11,8,17,18,19,20/E:(11,12)/rA:41nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.726,6.8924,0;6.4376,7.6032,0;8.6654,6.297,0;6.9455,5.6567,0;9.0324,7.2349,0;7.66,6.3564,0;5.9799,5.9192,0;7.4057,7.3308,0;.0051,.9999,0;.9999,-.0051,0;;5.2692,5.2157,0;2.4264,2.4018,0;1.7157,1.6983,0;4.5585,4.5123,0;3.1371,3.1053,0;1.005,.9948,0;-.0051,-1,0;3.8478,3.8088,0;8.2539,7.8736,0;5.2435,7.0236,0;6.3113,8.087,0;8.9349,5.8759,0;7.0715,5.1729,0;9.5162,7.3612,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;5.621,4.8604,0;4.9175,5.5711,0;2.0747,2.7571,0;2.7782,2.0464,0;2.0674,1.3429,0;1.364,2.0536,0;4.9103,4.1569,0;4.2068,4.8676,0;2.7854,3.4606,0;3.4889,2.7499,0;-.4394,-1.2478,0;

Duplicates DB05938_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p0.sdf

Formula	C₁₆H₂₁NO₂S
MW	291.41
InChIKey	HQNACSFBDBYLJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.4649
PSA	60.94
MR	87.3838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.50138
PM7_Total_Energy_ev	-3200.70993
PM7_Electronic_Energy_ev	-23767.76253
PM7_Dipole_Debye	2.32439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	309.52
PM7_COSMO_Volue_cubic_ang	370.26
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.3962396125414225
OPENEYE_Name	1-[3-[2-(benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol
SMILES	c1cc2c(ccs2)cc1CCOCCCN3CC(C3)O
Canonical_SMILES	OC1CN(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
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
AuxInfo	1/0/N:13,1,2,12,3,14,16,15,5,4,9,10,7,6,11,8,17,18,19,20/E:(11,12)/rA:41nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.726,6.8924,0;6.4376,7.6032,0;8.6654,6.297,0;6.9455,5.6567,0;9.0324,7.2349,0;7.66,6.3564,0;5.9799,5.9192,0;7.4057,7.3308,0;.0051,.9999,0;.9999,-.0051,0;;5.2692,5.2157,0;2.4264,2.4018,0;1.7157,1.6983,0;4.5585,4.5123,0;3.1371,3.1053,0;1.005,.9948,0;-.0051,-1,0;3.8478,3.8088,0;8.2539,7.8736,0;5.2435,7.0236,0;6.3113,8.087,0;8.9349,5.8759,0;7.0715,5.1729,0;9.5162,7.3612,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;5.621,4.8604,0;4.9175,5.5711,0;2.0747,2.7571,0;2.7782,2.0464,0;2.0674,1.3429,0;1.364,2.0536,0;4.9103,4.1569,0;4.2068,4.8676,0;2.7854,3.4606,0;3.4889,2.7499,0;-.4394,-1.2478,0;
Duplicates	DB05938_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05938_p0.sdf