CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111085_t0 (12028)

Formula C₁₆H₂₆O₆

MW 314.38

InChIKey SZUBTYYIBKTOTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 2.4001

PSA 93.06

MR 81.7416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.94803

PM7_Total_Energy_ev -4088.20183

PM7_Electronic_Energy_ev -28249.03707

PM7_Dipole_Debye 4.06416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 375.83

PM7_COSMO_Volue_cubic_ang 396.62

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 3.177884112149533

OPENEYE_Name decyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate

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

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

InChI 1/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h12,17,20H,2-11H2,1H3

InChI_3D 1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h12,17,20H,2-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,16,7,5,1,3,4,2,21,17,18,20,22,19/rA:48cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;d3;d4;s2s5;s2;s7;s4s16;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-6.5106,-7.0106,0;2.1899,2.4664,0;-5.7023,-7.5994,0;-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;-6.805,-7.4147,0;-6.2161,-6.6065,0;-6.9147,-6.7162,0;1.7572,2.7169,0;2.6227,2.216,0;-5.4079,-7.1953,0;-5.9967,-8.0036,0;-5.1885,-8.5924,0;-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 CHEMBL111085_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t0.sdf

Formula	C₁₆H₂₆O₆
MW	314.38
InChIKey	SZUBTYYIBKTOTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	2.4001
PSA	93.06
MR	81.7416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.94803
PM7_Total_Energy_ev	-4088.20183
PM7_Electronic_Energy_ev	-28249.03707
PM7_Dipole_Debye	4.06416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	375.83
PM7_COSMO_Volue_cubic_ang	396.62
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	3.177884112149533
OPENEYE_Name	decyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)C1=C(O)O[C@@H](C1=O)CO
InChI	1/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h12,17,20H,2-11H2,1H3
InChI_3D	1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h12,17,20H,2-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,16,7,5,1,3,4,2,21,17,18,20,22,19/rA:48cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;d3;d4;s2s5;s2;s7;s4s16;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-6.5106,-7.0106,0;2.1899,2.4664,0;-5.7023,-7.5994,0;-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;-6.805,-7.4147,0;-6.2161,-6.6065,0;-6.9147,-6.7162,0;1.7572,2.7169,0;2.6227,2.216,0;-5.4079,-7.1953,0;-5.9967,-8.0036,0;-5.1885,-8.5924,0;-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	CHEMBL111085_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t0.sdf