CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102152 (2314)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey NXSGPNQYOYQCRZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.4682

PSA 74.22

MR 89.2803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.70067

PM7_Total_Energy_ev -4426.6834

PM7_Electronic_Energy_ev -36732.0206

PM7_Dipole_Debye 3.46814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 329.45

PM7_COSMO_Volue_cubic_ang 406.35

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.9108027929535063

OPENEYE_Name 4-[(1~{R},6~{R},9~{S},10~{S},12~{S})-12-methoxy-11,13,14-trioxatricyclo[7.3.2.0^{1,6}]tetradecan-10-yl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C2C3CCC4CCCCC4(C(O2)OC)OO3

Canonical_SMILES CO[C@H]1O[C@H]([C@H]2OO[C@]31CCCC[C@@H]3CC2)c1ccc(cc1)C(=O)O

InChI 1/C19H24O6/c1-22-18-19-11-3-2-4-14(19)9-10-15(24-25-19)16(23-18)12-5-7-13(8-6-12)17(20)21/h5-8,14-16,18H,2-4,9-11H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O6/c1-22-18-19-11-3-2-4-14(19)9-10-15(24-25-19)16(23-18)12-5-7-13(8-6-12)17(20)21/h5-8,14-16,18H,2-4,9-11H2,1H3,(H,20,21)/t14-,15+,16+,18+,19-/m1/s1

AuxInfo 1/1/N:19,8,9,10,3,4,1,2,11,12,13,6,5,15,16,14,7,17,18,20,24,25,21,22,23/E:(5,6)(7,8)(20,21)/F:19,8,9,10,3,4,1,2,11,12,13,6,5,15,16,14,7,17,18,24,20,25,21,22,23/E:(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;;s11;s9;s6;s10s11;s12s14;;s13s15s17;;d7;s14s17;s16;s18s22;s7;s17s19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.0391,6.7566,0;-1.0731,7.0154,0;-2.2979,5.7906,0;-2.0908,4.2175,0;-1.832,3.2516,0;-.366,6.3083,0;0,3.0104,0;-1.5908,5.0835,0;-.9659,2.7516,0;.2412,4.8424,0;-.6248,5.3424,0;2.2412,4.8424,0;-.866,-1.5,0;.5,3.8764,0;-.6922,7.143,0;-.225,6.2589,0;.866,-1.5,0;1.2412,4.8424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0826,7.2547,0;-2.5372,6.8001,0;-.6636,7.3022,0;-1.2844,7.4685,0;-2.751,6.0019,0;-2.5847,5.3811,0;-2.4443,4.5711,0;-2.5238,3.9675,0;-2.332,3.2516,0;-1.9614,2.7686,0;.0871,6.097,0;-.0792,6.7179,0;.483,2.881,0;-1.2864,4.6869,0;-.9007,3.2473,0;.3706,5.3253,0;2.2412,4.3424,0;2.2412,5.3424,0;2.7412,4.8424,0;.866,-2,0;

Duplicates CHEMBL102152

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102152.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	NXSGPNQYOYQCRZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.4682
PSA	74.22
MR	89.2803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.70067
PM7_Total_Energy_ev	-4426.6834
PM7_Electronic_Energy_ev	-36732.0206
PM7_Dipole_Debye	3.46814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	329.45
PM7_COSMO_Volue_cubic_ang	406.35
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.9108027929535063
OPENEYE_Name	4-[(1~{R},6~{R},9~{S},10~{S},12~{S})-12-methoxy-11,13,14-trioxatricyclo[7.3.2.0^{1,6}]tetradecan-10-yl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C2C3CCC4CCCCC4(C(O2)OC)OO3
Canonical_SMILES	CO[C@H]1O[C@H]([C@H]2OO[C@]31CCCC[C@@H]3CC2)c1ccc(cc1)C(=O)O
InChI	1/C19H24O6/c1-22-18-19-11-3-2-4-14(19)9-10-15(24-25-19)16(23-18)12-5-7-13(8-6-12)17(20)21/h5-8,14-16,18H,2-4,9-11H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O6/c1-22-18-19-11-3-2-4-14(19)9-10-15(24-25-19)16(23-18)12-5-7-13(8-6-12)17(20)21/h5-8,14-16,18H,2-4,9-11H2,1H3,(H,20,21)/t14-,15+,16+,18+,19-/m1/s1
AuxInfo	1/1/N:19,8,9,10,3,4,1,2,11,12,13,6,5,15,16,14,7,17,18,20,24,25,21,22,23/E:(5,6)(7,8)(20,21)/F:19,8,9,10,3,4,1,2,11,12,13,6,5,15,16,14,7,17,18,24,20,25,21,22,23/E:(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;;s11;s9;s6;s10s11;s12s14;;s13s15s17;;d7;s14s17;s16;s18s22;s7;s17s19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.0391,6.7566,0;-1.0731,7.0154,0;-2.2979,5.7906,0;-2.0908,4.2175,0;-1.832,3.2516,0;-.366,6.3083,0;0,3.0104,0;-1.5908,5.0835,0;-.9659,2.7516,0;.2412,4.8424,0;-.6248,5.3424,0;2.2412,4.8424,0;-.866,-1.5,0;.5,3.8764,0;-.6922,7.143,0;-.225,6.2589,0;.866,-1.5,0;1.2412,4.8424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0826,7.2547,0;-2.5372,6.8001,0;-.6636,7.3022,0;-1.2844,7.4685,0;-2.751,6.0019,0;-2.5847,5.3811,0;-2.4443,4.5711,0;-2.5238,3.9675,0;-2.332,3.2516,0;-1.9614,2.7686,0;.0871,6.097,0;-.0792,6.7179,0;.483,2.881,0;-1.2864,4.6869,0;-.9007,3.2473,0;.3706,5.3253,0;2.2412,4.3424,0;2.2412,5.3424,0;2.7412,4.8424,0;.866,-2,0;
Duplicates	CHEMBL102152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102152.sdf