CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108970_t0 (9601)

Formula C₁₆H₉F₁₇O₆

MW 620.24

InChIKey DYIOAVKTELQTJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.9

logP 4.6589

PSA 93.06

MR 82.9126

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1053.67461

PM7_Total_Energy_ev -11775.4289

PM7_Electronic_Energy_ev -95863.41911

PM7_Dipole_Debye 3.64022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 386.04

PM7_COSMO_Volue_cubic_ang 517.2

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 9.653

PM7_Global_Hardness_ev 4.8265

PM7_Global_Softness_ev 0.20718947477468144

PM7_Chemical_Potential_ev -5.6745

PM7_Electronigativity_ev 5.6745

PM7_Back_Donation_Energy_ev -1.206625

PM7_Electrophilicity_ev 3.3357453900341865

OPENEYE_Name 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate

SMILES C1(=C(OC(C1=O)CO)O)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Canonical_SMILES OC[C@H]1OC(=C(C1=O)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI 1/C16H9F17O6/c17-9(18,1-2-38-7(36)5-6(35)4(3-34)39-8(5)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4,34,37H,1-3H2

InChI_3D 1S/C16H9F17O6/c17-9(18,1-2-38-7(36)5-6(35)4(3-34)39-8(5)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4,34,37H,1-3H2/t4-/m1/s1

AuxInfo 1/0/N:7,8,6,5,1,3,4,2,9,10,11,12,13,14,15,16,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,21,17,18,20,22,19/E:(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33)/rA:48cCCCCCCCCCCCCCCCCOOOOOOFFFFFFFFFFFFFFFFFHHHHHHHHH/rB:d1;s1;s1;s3;s5;;s7;s7;s9;s10;s11;s12;s13;s14;s15;d3;d4;s2s5;s2;s6;s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s6;s6;s7;s7;s8;s8;s20;s21;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;2.1899,2.4664,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.9498,-4.1471,0;-2.5387,-4.9553,0;-3.1275,-5.7635,0;-3.7164,-6.5718,0;-4.3052,-7.38,0;-4.8941,-8.1883,0;-5.4829,-8.9965,0;-6.0718,-9.8048,0;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;-1.1416,-4.7359,0;-2.7581,-3.5582,0;-1.7304,-5.5441,0;-3.3469,-4.3665,0;-2.3193,-6.3524,0;-3.9358,-5.1747,0;-2.9081,-7.1606,0;-4.5246,-5.9829,0;-3.497,-7.9689,0;-5.1135,-6.7912,0;-4.0858,-8.7771,0;-5.7023,-7.5994,0;-4.6747,-9.5854,0;-6.2912,-8.4077,0;-5.2635,-10.3936,0;-6.88,-9.2159,0;-6.6606,-10.613,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL108970_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108970_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108970_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108970_t0.sdf

Formula	C₁₆H₉F₁₇O₆
MW	620.24
InChIKey	DYIOAVKTELQTJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.9
logP	4.6589
PSA	93.06
MR	82.9126
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1053.67461
PM7_Total_Energy_ev	-11775.4289
PM7_Electronic_Energy_ev	-95863.41911
PM7_Dipole_Debye	3.64022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	386.04
PM7_COSMO_Volue_cubic_ang	517.2
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	9.653
PM7_Global_Hardness_ev	4.8265
PM7_Global_Softness_ev	0.20718947477468144
PM7_Chemical_Potential_ev	-5.6745
PM7_Electronigativity_ev	5.6745
PM7_Back_Donation_Energy_ev	-1.206625
PM7_Electrophilicity_ev	3.3357453900341865
OPENEYE_Name	3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	OC[C@H]1OC(=C(C1=O)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI	1/C16H9F17O6/c17-9(18,1-2-38-7(36)5-6(35)4(3-34)39-8(5)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4,34,37H,1-3H2
InChI_3D	1S/C16H9F17O6/c17-9(18,1-2-38-7(36)5-6(35)4(3-34)39-8(5)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4,34,37H,1-3H2/t4-/m1/s1
AuxInfo	1/0/N:7,8,6,5,1,3,4,2,9,10,11,12,13,14,15,16,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,21,17,18,20,22,19/E:(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33)/rA:48cCCCCCCCCCCCCCCCCOOOOOOFFFFFFFFFFFFFFFFFHHHHHHHHH/rB:d1;s1;s1;s3;s5;;s7;s7;s9;s10;s11;s12;s13;s14;s15;d3;d4;s2s5;s2;s6;s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s6;s6;s7;s7;s8;s8;s20;s21;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;2.1899,2.4664,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.9498,-4.1471,0;-2.5387,-4.9553,0;-3.1275,-5.7635,0;-3.7164,-6.5718,0;-4.3052,-7.38,0;-4.8941,-8.1883,0;-5.4829,-8.9965,0;-6.0718,-9.8048,0;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;-1.1416,-4.7359,0;-2.7581,-3.5582,0;-1.7304,-5.5441,0;-3.3469,-4.3665,0;-2.3193,-6.3524,0;-3.9358,-5.1747,0;-2.9081,-7.1606,0;-4.5246,-5.9829,0;-3.497,-7.9689,0;-5.1135,-6.7912,0;-4.0858,-8.7771,0;-5.7023,-7.5994,0;-4.6747,-9.5854,0;-6.2912,-8.4077,0;-5.2635,-10.3936,0;-6.88,-9.2159,0;-6.6606,-10.613,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL108970_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108970_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108970_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108970_t0.sdf