CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110085_s0 (10869)

Formula C₁₅H₂₆O₇

MW 318.37

InChIKey NWZIMBCJMGLFCD-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 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 1.7

logP 0.564

PSA 94.45

MR 76.6326

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.31033

PM7_Total_Energy_ev -4261.16294

PM7_Electronic_Energy_ev -33540.26694

PM7_Dipole_Debye 1.38348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 322.64

PM7_COSMO_Volue_cubic_ang 390.08

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 11.086

PM7_Global_Hardness_ev 5.543

PM7_Global_Softness_ev 0.1804077214504781

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.38575

PM7_Electrophilicity_ev 1.9537900054122317

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] 3,3-dimethylbutanoate

SMILES C(=O)(CC(C)(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)C)OC(O2)(C)C)O

InChI 1/C15H26O7/c1-14(2,3)6-9(18)19-11-10(8(17)7-16)20-13-12(11)21-15(4,5)22-13/h8,10-13,16-17H,6-7H2,1-5H3

InChI_3D 1S/C15H26O7/c1-14(2,3)6-9(18)19-11-10(8(17)7-16)20-13-12(11)21-15(4,5)22-13/h8,10-13,16-17H,6-7H2,1-5H3/t8-,10-,11+,12+,13+/m0/s1

AuxInfo 1/0/N:9,10,11,7,8,12,13,14,1,4,3,2,5,15,6,20,21,16,22,18,17,19/E:(1,2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;;;s1;;s4s13;s9s10s11s12;d1;s2s6;s4s5;s5s6;s13;s14;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s20;s21;/rC:1.3966,-1.0245,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.2406,1.4623,0;3.7887,-.3807,0;2.6043,-3.7706,0;1.2863,-3.2578,0;3.1171,-2.4527,0;1.7992,-1.9398,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;2.2017,-2.8552,0;1.9881,-.2181,0;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;2.9079,1.8355,0;3.5733,1.0891,0;3.6138,1.795,0;4.1251,-.0108,0;3.4522,-.7505,0;4.1585,-.7171,0;3.062,-3.5694,0;2.1466,-3.9719,0;2.8056,-4.2283,0;1.4876,-3.7155,0;1.0851,-2.8001,0;.8286,-3.4591,0;2.9158,-1.995,0;3.3184,-2.9104,0;3.5748,-2.2514,0;1.3415,-2.1411,0;2.2569,-1.7386,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;

Duplicates CHEMBL110085_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110085_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110085_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110085_s0.sdf

Formula	C₁₅H₂₆O₇
MW	318.37
InChIKey	NWZIMBCJMGLFCD-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	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	1.7
logP	0.564
PSA	94.45
MR	76.6326
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.31033
PM7_Total_Energy_ev	-4261.16294
PM7_Electronic_Energy_ev	-33540.26694
PM7_Dipole_Debye	1.38348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	322.64
PM7_COSMO_Volue_cubic_ang	390.08
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	11.086
PM7_Global_Hardness_ev	5.543
PM7_Global_Softness_ev	0.1804077214504781
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.38575
PM7_Electrophilicity_ev	1.9537900054122317
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] 3,3-dimethylbutanoate
SMILES	C(=O)(CC(C)(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)C)OC(O2)(C)C)O
InChI	1/C15H26O7/c1-14(2,3)6-9(18)19-11-10(8(17)7-16)20-13-12(11)21-15(4,5)22-13/h8,10-13,16-17H,6-7H2,1-5H3
InChI_3D	1S/C15H26O7/c1-14(2,3)6-9(18)19-11-10(8(17)7-16)20-13-12(11)21-15(4,5)22-13/h8,10-13,16-17H,6-7H2,1-5H3/t8-,10-,11+,12+,13+/m0/s1
AuxInfo	1/0/N:9,10,11,7,8,12,13,14,1,4,3,2,5,15,6,20,21,16,22,18,17,19/E:(1,2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;;;s1;;s4s13;s9s10s11s12;d1;s2s6;s4s5;s5s6;s13;s14;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s20;s21;/rC:1.3966,-1.0245,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.2406,1.4623,0;3.7887,-.3807,0;2.6043,-3.7706,0;1.2863,-3.2578,0;3.1171,-2.4527,0;1.7992,-1.9398,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;2.2017,-2.8552,0;1.9881,-.2181,0;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;2.9079,1.8355,0;3.5733,1.0891,0;3.6138,1.795,0;4.1251,-.0108,0;3.4522,-.7505,0;4.1585,-.7171,0;3.062,-3.5694,0;2.1466,-3.9719,0;2.8056,-4.2283,0;1.4876,-3.7155,0;1.0851,-2.8001,0;.8286,-3.4591,0;2.9158,-1.995,0;3.3184,-2.9104,0;3.5748,-2.2514,0;1.3415,-2.1411,0;2.2569,-1.7386,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;
Duplicates	CHEMBL110085_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110085_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110085_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110085_s0.sdf