CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190015 (2532179)

Formula C₂₃H₃₆O₆

MW 408.53

InChIKey QPZNFQVTYRQLHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 9

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 2.55

logP 2.7686

PSA 74.22

MR 107.287

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.75937

PM7_Total_Energy_ev -5083.41547

PM7_Electronic_Energy_ev -50470.59031

PM7_Dipole_Debye 3.0367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev 1.066

PM7_COSMO_Area_square_ang 379.98

PM7_COSMO_Volue_cubic_ang 501.64

PM7_Electron_Affinity_ev -1.066

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 1.7248059590316573

OPENEYE_Name methyl (1~{S},2~{S},4~{R},8~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosane-14-carboxylate

SMILES C(=O)(C12CCCC3(C1CCC4C3CC5C(C4C)CCO5)C(OC2)OCCO)OC

Canonical_SMILES OCCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)[C@H]1C[C@H]2OCC[C@H]2[C@@H]([C@@H]1CC3)C)C(=O)OC

InChI 1/C23H36O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h14-19,21,24H,3-13H2,1-2H3

InChI_3D 1S/C23H36O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h14-19,21,24H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+,21-,22+,23+/m1/s1

AuxInfo 1/0/N:20,21,2,3,4,7,5,6,22,9,23,8,10,15,11,13,14,16,12,1,17,18,19,27,24,28,25,29,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;;s7;;s3;s4;s7;s8s11;s11s13;s8s13;;s1s5s10s12;s6s12s14s17;s15;;;s22;d1;s9s16;s10s17;s22;s1s21;s17s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:;-2.375,-.6495,0;-1.375,-4.1136,0;-.875,-3.2476,0;-1.375,-.6495,0;-2.875,-1.5155,0;-4.5441,-5.7228,0;-3.875,-3.2476,0;-5.4577,-5.3161,0;-1.375,-4.1136,0;-2.375,-4.1136,0;-1.375,-2.3816,0;-3.875,-4.9796,0;-2.875,-3.2476,0;-2.875,-4.9796,0;-4.375,-4.1136,0;-2.875,-3.2476,0;-.875,-1.5155,0;-2.375,-2.3816,0;-3.1789,-6.7031,0;0,1.7321,0;-5.7477,-.8371,0;-4.9816,-1.4799,0;1,0,0;-5.3531,-4.3215,0;-2.375,-4.1136,0;-6.5137,-.1944,0;-.5,.866,0;-4.2156,-2.1227,0;-2.2882,-.1571,0;-2.8448,-.4785,0;-1.4618,-4.606,0;-.9052,-4.2846,0;-.492,-3.569,0;-.492,-2.9262,0;-.9052,-.4785,0;-1.4618,-.1571,0;-3.258,-1.1942,0;-3.258,-1.8369,0;-4.7941,-6.1558,0;-4.1396,-6.0167,0;-3.7882,-2.7552,0;-4.3448,-3.0766,0;-5.9468,-5.2121,0;-5.6122,-5.7916,0;-1.4618,-4.606,0;-.9052,-4.2846,0;-2.125,-3.6806,0;-1.625,-1.9486,0;-3.625,-4.5466,0;-3.125,-3.6806,0;-2.4052,-5.1507,0;-4.6689,-3.7091,0;-3.258,-3.569,0;-2.6865,-6.7899,0;-3.6713,-6.6162,0;-3.2657,-7.1955,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-5.4263,-.4541,0;-6.0691,-1.2202,0;-5.303,-1.863,0;-4.6602,-1.0969,0;-6.4269,.298,0;

Duplicates CHEMBL5190015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190015.sdf

Formula	C₂₃H₃₆O₆
MW	408.53
InChIKey	QPZNFQVTYRQLHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	9
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	2.55
logP	2.7686
PSA	74.22
MR	107.287
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.75937
PM7_Total_Energy_ev	-5083.41547
PM7_Electronic_Energy_ev	-50470.59031
PM7_Dipole_Debye	3.0367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	1.066
PM7_COSMO_Area_square_ang	379.98
PM7_COSMO_Volue_cubic_ang	501.64
PM7_Electron_Affinity_ev	-1.066
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	1.7248059590316573
OPENEYE_Name	methyl (1~{S},2~{S},4~{R},8~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosane-14-carboxylate
SMILES	C(=O)(C12CCCC3(C1CCC4C3CC5C(C4C)CCO5)C(OC2)OCCO)OC
Canonical_SMILES	OCCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)[C@H]1C[C@H]2OCC[C@H]2[C@@H]([C@@H]1CC3)C)C(=O)OC
InChI	1/C23H36O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h14-19,21,24H,3-13H2,1-2H3
InChI_3D	1S/C23H36O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h14-19,21,24H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+,21-,22+,23+/m1/s1
AuxInfo	1/0/N:20,21,2,3,4,7,5,6,22,9,23,8,10,15,11,13,14,16,12,1,17,18,19,27,24,28,25,29,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;;s7;;s3;s4;s7;s8s11;s11s13;s8s13;;s1s5s10s12;s6s12s14s17;s15;;;s22;d1;s9s16;s10s17;s22;s1s21;s17s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:;-2.375,-.6495,0;-1.375,-4.1136,0;-.875,-3.2476,0;-1.375,-.6495,0;-2.875,-1.5155,0;-4.5441,-5.7228,0;-3.875,-3.2476,0;-5.4577,-5.3161,0;-1.375,-4.1136,0;-2.375,-4.1136,0;-1.375,-2.3816,0;-3.875,-4.9796,0;-2.875,-3.2476,0;-2.875,-4.9796,0;-4.375,-4.1136,0;-2.875,-3.2476,0;-.875,-1.5155,0;-2.375,-2.3816,0;-3.1789,-6.7031,0;0,1.7321,0;-5.7477,-.8371,0;-4.9816,-1.4799,0;1,0,0;-5.3531,-4.3215,0;-2.375,-4.1136,0;-6.5137,-.1944,0;-.5,.866,0;-4.2156,-2.1227,0;-2.2882,-.1571,0;-2.8448,-.4785,0;-1.4618,-4.606,0;-.9052,-4.2846,0;-.492,-3.569,0;-.492,-2.9262,0;-.9052,-.4785,0;-1.4618,-.1571,0;-3.258,-1.1942,0;-3.258,-1.8369,0;-4.7941,-6.1558,0;-4.1396,-6.0167,0;-3.7882,-2.7552,0;-4.3448,-3.0766,0;-5.9468,-5.2121,0;-5.6122,-5.7916,0;-1.4618,-4.606,0;-.9052,-4.2846,0;-2.125,-3.6806,0;-1.625,-1.9486,0;-3.625,-4.5466,0;-3.125,-3.6806,0;-2.4052,-5.1507,0;-4.6689,-3.7091,0;-3.258,-3.569,0;-2.6865,-6.7899,0;-3.6713,-6.6162,0;-3.2657,-7.1955,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-5.4263,-.4541,0;-6.0691,-1.2202,0;-5.303,-1.863,0;-4.6602,-1.0969,0;-6.4269,.298,0;
Duplicates	CHEMBL5190015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190015.sdf