CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111180_t0 (12147)

Formula C₂₀H₃₄O₅S

MW 386.55

InChIKey HBMZWGVBBODAKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 4.6771

PSA 109.13

MR 107.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.02554

PM7_Total_Energy_ev -4569.51392

PM7_Electronic_Energy_ev -32855.51852

PM7_Dipole_Debye 3.87834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 470.01

PM7_COSMO_Volue_cubic_ang 497.18

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.8585503790657865

OPENEYE_Name ~{S}-tetradecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carbothioate

SMILES C1(=C(OC(C1=O)CO)O)C(=O)SCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCSC(=O)C1=C(O)O[C@@H](C1=O)CO

InChI 1/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h16,21,23H,2-15H2,1H3

InChI_3D 1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h16,21,23H,2-15H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,16,17,18,19,20,7,5,1,3,2,4,25,21,24,22,23,26/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d3;d4;s2s5;s2;s7;s4s20;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-8.4272,-13.0378,0;2.1899,2.4664,0;-7.8383,-12.2295,0;-7.2495,-11.4213,0;-6.6606,-10.613,0;-6.0718,-9.8048,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;1.7697,.7476,0;-8.8313,-12.7433,0;-8.023,-13.3322,0;-8.7216,-13.4419,0;1.7572,2.7169,0;2.6227,2.216,0;-8.2424,-11.9351,0;-7.4342,-12.5239,0;-7.6536,-11.1268,0;-6.8453,-11.7157,0;-7.0647,-10.3186,0;-6.2565,-10.9074,0;-6.4759,-9.5104,0;-5.6676,-10.0992,0;-5.887,-8.7021,0;-5.0788,-9.291,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL111180_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t0.sdf

Formula	C₂₀H₃₄O₅S
MW	386.55
InChIKey	HBMZWGVBBODAKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	4.6771
PSA	109.13
MR	107.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.02554
PM7_Total_Energy_ev	-4569.51392
PM7_Electronic_Energy_ev	-32855.51852
PM7_Dipole_Debye	3.87834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	470.01
PM7_COSMO_Volue_cubic_ang	497.18
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.8585503790657865
OPENEYE_Name	~{S}-tetradecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carbothioate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)SCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCSC(=O)C1=C(O)O[C@@H](C1=O)CO
InChI	1/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h16,21,23H,2-15H2,1H3
InChI_3D	1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h16,21,23H,2-15H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,16,17,18,19,20,7,5,1,3,2,4,25,21,24,22,23,26/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d3;d4;s2s5;s2;s7;s4s20;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-8.4272,-13.0378,0;2.1899,2.4664,0;-7.8383,-12.2295,0;-7.2495,-11.4213,0;-6.6606,-10.613,0;-6.0718,-9.8048,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;1.7697,.7476,0;-8.8313,-12.7433,0;-8.023,-13.3322,0;-8.7216,-13.4419,0;1.7572,2.7169,0;2.6227,2.216,0;-8.2424,-11.9351,0;-7.4342,-12.5239,0;-7.6536,-11.1268,0;-6.8453,-11.7157,0;-7.0647,-10.3186,0;-6.2565,-10.9074,0;-6.4759,-9.5104,0;-5.6676,-10.0992,0;-5.887,-8.7021,0;-5.0788,-9.291,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL111180_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t0.sdf