CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110240_s0 (11060)

Formula C₁₄H₂₄O₇

MW 304.34

InChIKey AZOOEWLTPKNPLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

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 1.14

logP 0.1739

PSA 94.45

MR 72.0856

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.69153

PM7_Total_Energy_ev -4111.16427

PM7_Electronic_Energy_ev -31596.49811

PM7_Dipole_Debye 1.78421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.219

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 303.42

PM7_COSMO_Volue_cubic_ang 370.57

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 10.219

PM7_Energy_Gap_ev 11.077

PM7_Global_Hardness_ev 5.5385

PM7_Global_Softness_ev 0.18055430170623815

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.384625

PM7_Electrophilicity_ev 1.9777087884806355

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] 3-methylbutanoate

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

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

InChI 1/C14H24O7/c1-7(2)5-9(17)18-11-10(8(16)6-15)19-13-12(11)20-14(3,4)21-13/h7-8,10-13,15-16H,5-6H2,1-4H3

InChI_3D 1S/C14H24O7/c1-7(2)5-9(17)18-11-10(8(16)6-15)19-13-12(11)20-14(3,4)21-13/h7-8,10-13,15-16H,5-6H2,1-4H3/t8-,10-,11+,12+,13+/m0/s1

AuxInfo 1/0/N:9,10,7,8,11,12,14,13,1,4,3,2,5,6,19,20,15,21,17,16,18/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;;s1;;s4s12;s9s10s11;d1;s2s6;s4s5;s5s6;s12;s13;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;/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;-.2992,-3.9551,0;1.0188,-4.4679,0;.2137,-2.6371,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;.6162,-3.5525,0;-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;-.5005,-3.4974,0;-.0979,-4.4128,0;-.7569,-4.1563,0;.5611,-4.6692,0;1.4765,-4.2666,0;1.2201,-4.9256,0;-.244,-2.8384,0;.6714,-2.4358,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;1.0739,-3.3512,0;-3.8572,-1.5283,0;-2.3992,.8676,0;

Duplicates CHEMBL110240_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110240_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110240_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110240_s0.sdf

Formula	C₁₄H₂₄O₇
MW	304.34
InChIKey	AZOOEWLTPKNPLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
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	1.14
logP	0.1739
PSA	94.45
MR	72.0856
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.69153
PM7_Total_Energy_ev	-4111.16427
PM7_Electronic_Energy_ev	-31596.49811
PM7_Dipole_Debye	1.78421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.219
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	303.42
PM7_COSMO_Volue_cubic_ang	370.57
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	10.219
PM7_Energy_Gap_ev	11.077
PM7_Global_Hardness_ev	5.5385
PM7_Global_Softness_ev	0.18055430170623815
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.384625
PM7_Electrophilicity_ev	1.9777087884806355
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] 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OC1C2C(OC1C(CO)O)OC(O2)(C)C
Canonical_SMILES	OC[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)CC(C)C)OC(O2)(C)C)O
InChI	1/C14H24O7/c1-7(2)5-9(17)18-11-10(8(16)6-15)19-13-12(11)20-14(3,4)21-13/h7-8,10-13,15-16H,5-6H2,1-4H3
InChI_3D	1S/C14H24O7/c1-7(2)5-9(17)18-11-10(8(16)6-15)19-13-12(11)20-14(3,4)21-13/h7-8,10-13,15-16H,5-6H2,1-4H3/t8-,10-,11+,12+,13+/m0/s1
AuxInfo	1/0/N:9,10,7,8,11,12,14,13,1,4,3,2,5,6,19,20,15,21,17,16,18/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;;s1;;s4s12;s9s10s11;d1;s2s6;s4s5;s5s6;s12;s13;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;/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;-.2992,-3.9551,0;1.0188,-4.4679,0;.2137,-2.6371,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;.6162,-3.5525,0;-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;-.5005,-3.4974,0;-.0979,-4.4128,0;-.7569,-4.1563,0;.5611,-4.6692,0;1.4765,-4.2666,0;1.2201,-4.9256,0;-.244,-2.8384,0;.6714,-2.4358,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;1.0739,-3.3512,0;-3.8572,-1.5283,0;-2.3992,.8676,0;
Duplicates	CHEMBL110240_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110240_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110240_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110240_s0.sdf