CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107098_s0 (7543)

Formula C₁₅H₂₆O₇

MW 318.37

InChIKey ITSOILKHOFNRKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 0.7081

PSA 94.45

MR 76.8926

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.5905

PM7_Total_Energy_ev -4261.07857

PM7_Electronic_Energy_ev -33957.79293

PM7_Dipole_Debye 1.90686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 316.46

PM7_COSMO_Volue_cubic_ang 397.08

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 11.067

PM7_Global_Hardness_ev 5.5335

PM7_Global_Softness_ev 0.18071744826963043

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.383375

PM7_Electrophilicity_ev 1.9845741619228336

OPENEYE_Name [(3~{a}~{R},5~{S},6~{R},6~{a}~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate

SMILES C(=O)(CCCCC)OC1C2C(OC1C(CO)O)OC(O2)(C)C

Canonical_SMILES CCCCCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](CO)O

InChI 1/C15H26O7/c1-4-5-6-7-10(18)19-12-11(9(17)8-16)20-14-13(12)21-15(2,3)22-14/h9,11-14,16-17H,4-8H2,1-3H3

InChI_3D 1S/C15H26O7/c1-4-5-6-7-10(18)19-12-11(9(17)8-16)20-14-13(12)21-15(2,3)22-14/h9,11-14,16-17H,4-8H2,1-3H3/t9-,11-,12+,13+,14+/m0/s1

AuxInfo 1/0/N:9,7,8,11,13,12,10,14,15,1,4,3,2,5,6,20,21,16,22,18,17,19/E:(2,3)/rA:48cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;s1;s9;s10;s11s12;;s4s14;d1;s2s6;s4s5;s5s6;s14;s15;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s21;/rC:-.1889,-1.7217,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;2.8496,-3.6628,0;.2137,-2.6371,0;1.9342,-4.0653,0;.6162,-3.5525,0;1.0188,-4.4679,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;-1.1829,-1.6127,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.4026,-.9154,0;.9501,-.1954,0;-.4341,-.2481,0;-.9543,1.148,0;.9596,1.8047,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;2.6483,-3.2051,0;3.0508,-4.1205,0;3.3073,-3.4615,0;.6714,-2.4358,0;-.244,-2.8384,0;2.1355,-4.523,0;1.7329,-3.6076,0;1.0739,-3.3512,0;.1585,-3.7538,0;.5611,-4.6692,0;1.2201,-4.9256,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;

Duplicates CHEMBL107098_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107098_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107098_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107098_s0.sdf

Formula	C₁₅H₂₆O₇
MW	318.37
InChIKey	ITSOILKHOFNRKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	0.7081
PSA	94.45
MR	76.8926
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.5905
PM7_Total_Energy_ev	-4261.07857
PM7_Electronic_Energy_ev	-33957.79293
PM7_Dipole_Debye	1.90686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	316.46
PM7_COSMO_Volue_cubic_ang	397.08
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	11.067
PM7_Global_Hardness_ev	5.5335
PM7_Global_Softness_ev	0.18071744826963043
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.383375
PM7_Electrophilicity_ev	1.9845741619228336
OPENEYE_Name	[(3~{a}~{R},5~{S},6~{R},6~{a}~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
SMILES	C(=O)(CCCCC)OC1C2C(OC1C(CO)O)OC(O2)(C)C
Canonical_SMILES	CCCCCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](CO)O
InChI	1/C15H26O7/c1-4-5-6-7-10(18)19-12-11(9(17)8-16)20-14-13(12)21-15(2,3)22-14/h9,11-14,16-17H,4-8H2,1-3H3
InChI_3D	1S/C15H26O7/c1-4-5-6-7-10(18)19-12-11(9(17)8-16)20-14-13(12)21-15(2,3)22-14/h9,11-14,16-17H,4-8H2,1-3H3/t9-,11-,12+,13+,14+/m0/s1
AuxInfo	1/0/N:9,7,8,11,13,12,10,14,15,1,4,3,2,5,6,20,21,16,22,18,17,19/E:(2,3)/rA:48cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;s1;s9;s10;s11s12;;s4s14;d1;s2s6;s4s5;s5s6;s14;s15;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s21;/rC:-.1889,-1.7217,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;2.8496,-3.6628,0;.2137,-2.6371,0;1.9342,-4.0653,0;.6162,-3.5525,0;1.0188,-4.4679,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;-1.1829,-1.6127,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.4026,-.9154,0;.9501,-.1954,0;-.4341,-.2481,0;-.9543,1.148,0;.9596,1.8047,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;2.6483,-3.2051,0;3.0508,-4.1205,0;3.3073,-3.4615,0;.6714,-2.4358,0;-.244,-2.8384,0;2.1355,-4.523,0;1.7329,-3.6076,0;1.0739,-3.3512,0;.1585,-3.7538,0;.5611,-4.6692,0;1.2201,-4.9256,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;
Duplicates	CHEMBL107098_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107098_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107098_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107098_s0.sdf