CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13157_m1 (10908)

Formula C₁₄H₂₇O₅S

MW 307.42

InChIKey LBIZZGIYNNLXQN-DUIXBZSLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.4191

PSA 89.05

MR 81.2328

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.19645

PM7_Total_Energy_ev -3741.08718

PM7_Electronic_Energy_ev -24117.28248

PM7_Dipole_Debye 29.90699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.864

PM7_LUMO_Energy_ev 4.446

PM7_COSMO_Area_square_ang 374.34

PM7_COSMO_Volue_cubic_ang 394.71

PM7_Electron_Affinity_ev -4.446

PM7_Ionization_Energy_ev 5.864

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -0.709

PM7_Electronigativity_ev 0.709

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 0.04875664403491756

OPENEYE_Name 2-dodecoxy-2-oxo-ethanesulfonate

SMILES C(=O)(CS(=O)(=O)[O-])OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)CS(=O)(=O)O

InChI 1/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)/p-1/fC14H27O5S/q-1

InChI_3D 1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,3,1,16,15,17,18,19,20/E:(16,17,18)/F:m/E:m/CRV:20.6/rA:47nCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;d1;;;s1s14;s3s15d17d18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;5.5,11.2583,0;-.5,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-1.7321,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.067,-1.116,0;-.933,-.616,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates DB13157_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13157_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13157_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13157_m1.sdf

Formula	C₁₄H₂₇O₅S
MW	307.42
InChIKey	LBIZZGIYNNLXQN-DUIXBZSLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.4191
PSA	89.05
MR	81.2328
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.19645
PM7_Total_Energy_ev	-3741.08718
PM7_Electronic_Energy_ev	-24117.28248
PM7_Dipole_Debye	29.90699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.864
PM7_LUMO_Energy_ev	4.446
PM7_COSMO_Area_square_ang	374.34
PM7_COSMO_Volue_cubic_ang	394.71
PM7_Electron_Affinity_ev	-4.446
PM7_Ionization_Energy_ev	5.864
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-0.709
PM7_Electronigativity_ev	0.709
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	0.04875664403491756
OPENEYE_Name	2-dodecoxy-2-oxo-ethanesulfonate
SMILES	C(=O)(CS(=O)(=O)[O-])OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)CS(=O)(=O)O
InChI	1/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)/p-1/fC14H27O5S/q-1
InChI_3D	1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,3,1,16,15,17,18,19,20/E:(16,17,18)/F:m/E:m/CRV:20.6/rA:47nCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;d1;;;s1s14;s3s15d17d18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;5.5,11.2583,0;-.5,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-1.7321,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.067,-1.116,0;-.933,-.616,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	DB13157_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13157_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13157_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13157_m1.sdf