CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13775_s0_p7 (11560)

Formula C₁₆H₂₆NO₂S

MW 296.45

InChIKey HTWFXPCUFWKXOP-AJPXAVLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 1.8265

PSA 71.37

MR 86.4152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.51352

PM7_Total_Energy_ev -3264.40037

PM7_Electronic_Energy_ev -25903.1182

PM7_Dipole_Debye 5.65703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.405

PM7_LUMO_Energy_ev -3.273

PM7_COSMO_Area_square_ang 316.67

PM7_COSMO_Volue_cubic_ang 380.86

PM7_Electron_Affinity_ev 3.273

PM7_Ionization_Energy_ev 11.405

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -7.339

PM7_Electronigativity_ev 7.339

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 6.623330177078209

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-3-thiochroman-8-yloxy-propyl]ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)SCCC2

Canonical_SMILES O[C@H](COc1cccc2c1SCCC2)C[NH2+]C(C)(C)C

InChI 1/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/p+1/fC16H26NO2S/h17H/q+1

InChI_3D 1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:10,11,12,1,8,2,7,3,9,13,14,4,15,5,6,16,17,18,19,20/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;;;;;;s13s14;s10s11s12;s13s16;s15;s5s14;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s17;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0627,5.5156,0;5.6972,4.1495,0;4.6966,5.8812,0;3.4652,4.0147,0;1.7335,3.0141,0;2.5993,3.5144,0;5.1969,5.0153,0;4.331,4.515,0;2.099,4.3803,0;.8676,2.5138,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;5.8126,5.9485,0;6.3129,5.0827,0;6.4957,5.7658,0;6.1301,4.3996,0;5.2643,3.8993,0;5.9474,3.7165,0;4.2637,5.631,0;5.1295,6.1313,0;4.4464,6.3141,0;3.215,4.4476,0;3.7154,3.5818,0;1.4833,3.447,0;1.9837,2.5812,0;2.8495,3.0815,0;4.0809,4.9479,0;2.3489,4.8134,0;4.5812,4.0821,0;

Duplicates DB13775_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p7.sdf

Formula	C₁₆H₂₆NO₂S
MW	296.45
InChIKey	HTWFXPCUFWKXOP-AJPXAVLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	1.8265
PSA	71.37
MR	86.4152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.51352
PM7_Total_Energy_ev	-3264.40037
PM7_Electronic_Energy_ev	-25903.1182
PM7_Dipole_Debye	5.65703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.405
PM7_LUMO_Energy_ev	-3.273
PM7_COSMO_Area_square_ang	316.67
PM7_COSMO_Volue_cubic_ang	380.86
PM7_Electron_Affinity_ev	3.273
PM7_Ionization_Energy_ev	11.405
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-7.339
PM7_Electronigativity_ev	7.339
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	6.623330177078209
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-3-thiochroman-8-yloxy-propyl]ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)SCCC2
Canonical_SMILES	O[C@H](COc1cccc2c1SCCC2)C[NH2+]C(C)(C)C
InChI	1/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/p+1/fC16H26NO2S/h17H/q+1
InChI_3D	1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:10,11,12,1,8,2,7,3,9,13,14,4,15,5,6,16,17,18,19,20/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;;;;;;s13s14;s10s11s12;s13s16;s15;s5s14;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s17;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0627,5.5156,0;5.6972,4.1495,0;4.6966,5.8812,0;3.4652,4.0147,0;1.7335,3.0141,0;2.5993,3.5144,0;5.1969,5.0153,0;4.331,4.515,0;2.099,4.3803,0;.8676,2.5138,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;5.8126,5.9485,0;6.3129,5.0827,0;6.4957,5.7658,0;6.1301,4.3996,0;5.2643,3.8993,0;5.9474,3.7165,0;4.2637,5.631,0;5.1295,6.1313,0;4.4464,6.3141,0;3.215,4.4476,0;3.7154,3.5818,0;1.4833,3.447,0;1.9837,2.5812,0;2.8495,3.0815,0;4.0809,4.9479,0;2.3489,4.8134,0;4.5812,4.0821,0;
Duplicates	DB13775_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p7.sdf