CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13632 (11408)

Formula C₁₂H₁₆O₆S

MW 288.31

InChIKey GUFHWUFYAOUKTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.2929

PSA 121.3

MR 70.152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.01144

PM7_Total_Energy_ev -3638.55511

PM7_Electronic_Energy_ev -22590.37862

PM7_Dipole_Debye 5.2391

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 310.53

PM7_COSMO_Volue_cubic_ang 324.06

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.844373414700668

OPENEYE_Name dipropyl 3,4-dihydroxythiophene-2,5-dicarboxylate

SMILES c1(c(c(sc1C(=O)OCCC)C(=O)OCCC)O)O

Canonical_SMILES CCCOC(=O)c1sc(c(c1O)O)C(=O)OCCC

InChI 1/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3

InChI_3D 1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,3,4,5,6,15,16,13,14,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:35nCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;;;s7;s8;s9;s10;d5;d6;s1;s2;s5s11;s6s12;s3s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.7626,4.2468,0;5.3285,3.1604,0;.0197,3.5774,0;4.377,2.8527,0;-.7231,2.9079,0;3.4256,2.545,0;-2.0006,.591,0;3.007,.5893,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.466,2.2385,0;2.4741,2.2373,0;.5008,1.5426,0;.4279,4.6182,0;1.0973,3.8754,0;1.134,4.5815,0;5.1747,3.6361,0;5.4824,2.6846,0;5.8043,3.3142,0;.3545,3.2059,0;-.315,3.9488,0;4.5309,2.377,0;4.2232,3.3285,0;-.3884,2.5365,0;-1.0578,3.2794,0;3.5794,2.0693,0;3.2717,3.0208,0;-.3861,-1.2653,0;2.0856,-.7581,0;

Duplicates DB13632

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13632.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13632.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13632.sdf

Formula	C₁₂H₁₆O₆S
MW	288.31
InChIKey	GUFHWUFYAOUKTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.2929
PSA	121.3
MR	70.152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.01144
PM7_Total_Energy_ev	-3638.55511
PM7_Electronic_Energy_ev	-22590.37862
PM7_Dipole_Debye	5.2391
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	310.53
PM7_COSMO_Volue_cubic_ang	324.06
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.844373414700668
OPENEYE_Name	dipropyl 3,4-dihydroxythiophene-2,5-dicarboxylate
SMILES	c1(c(c(sc1C(=O)OCCC)C(=O)OCCC)O)O
Canonical_SMILES	CCCOC(=O)c1sc(c(c1O)O)C(=O)OCCC
InChI	1/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3
InChI_3D	1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,3,4,5,6,15,16,13,14,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:35nCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;;;s7;s8;s9;s10;d5;d6;s1;s2;s5s11;s6s12;s3s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.7626,4.2468,0;5.3285,3.1604,0;.0197,3.5774,0;4.377,2.8527,0;-.7231,2.9079,0;3.4256,2.545,0;-2.0006,.591,0;3.007,.5893,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.466,2.2385,0;2.4741,2.2373,0;.5008,1.5426,0;.4279,4.6182,0;1.0973,3.8754,0;1.134,4.5815,0;5.1747,3.6361,0;5.4824,2.6846,0;5.8043,3.3142,0;.3545,3.2059,0;-.315,3.9488,0;4.5309,2.377,0;4.2232,3.3285,0;-.3884,2.5365,0;-1.0578,3.2794,0;3.5794,2.0693,0;3.2717,3.0208,0;-.3861,-1.2653,0;2.0856,-.7581,0;
Duplicates	DB13632
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13632.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13632.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13632.sdf