CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187595 (2529515)

Formula C₂₇H₄₀O₆

MW 460.61

InChIKey UWTTUGYPXLLXHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.6234

PSA 71.06

MR 126.497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.9814

PM7_Total_Energy_ev -5626.83663

PM7_Electronic_Energy_ev -55538.23466

PM7_Dipole_Debye 5.24578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 467.65

PM7_COSMO_Volue_cubic_ang 586.2

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.589

PM7_Global_Hardness_ev 4.7945

PM7_Global_Softness_ev 0.20857232245281052

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.198625

PM7_Electrophilicity_ev 2.360392767754719

OPENEYE_Name allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-(2-methoxyethoxymethoxy)-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OCOCCOC)C)(C(=O)OCC=C)C

Canonical_SMILES COCCOCO[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCC=C

InChI 1/C27H40O6/c1-6-14-32-23(29)25(4)11-7-10-24(3)20(25)8-12-26-17-27(13-9-21(24)26,19(2)22(26)28)33-18-31-16-15-30-5/h6,20-21H,1-2,7-18H2,3-5H3

InChI_3D 1S/C27H40O6/c1-6-14-32-23(29)25(4)11-7-10-24(3)20(25)8-12-26-17-27(13-9-21(24)26,19(2)22(26)28)33-18-31-16-15-30-5/h6,20-21H,1-2,7-18H2,3-5H3/t20-,21-,24+,25+,26+,27-/m0/s1

AuxInfo 1/0/N:4,3,22,21,23,5,7,9,8,13,12,11,10,24,25,26,14,27,1,16,15,2,6,20,19,18,17,28,29,32,33,30,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;s8;s9;s7;s7;;s8;s9;s1s10s14;s2s11s14s15;s6s12s16;s13s15s16;s19;s20;;s5;;s25;;d2;d6;s6s24;s17s27;s23s25;s26s27;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;2.0277,7.2483,0;.3874,-3.0508,0;.061,6.8848,0;-.9223,6.703,0;-2.889,6.3395,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-2.7073,5.3561,0;1.0443,7.0665,0;-1.9057,6.5212,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;1.9368,7.74,0;2.1186,6.7566,0;2.5193,7.3392,0;-.1053,-3.1357,0;.8802,-2.9659,0;-.0299,7.3764,0;.1519,6.3931,0;-.8315,6.2113,0;-1.0132,7.1947,0;-2.9799,6.8312,0;-3.3807,6.2486,0;

Duplicates CHEMBL5187595

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187595.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187595.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187595.sdf

Formula	C₂₇H₄₀O₆
MW	460.61
InChIKey	UWTTUGYPXLLXHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.6234
PSA	71.06
MR	126.497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.9814
PM7_Total_Energy_ev	-5626.83663
PM7_Electronic_Energy_ev	-55538.23466
PM7_Dipole_Debye	5.24578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	467.65
PM7_COSMO_Volue_cubic_ang	586.2
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.589
PM7_Global_Hardness_ev	4.7945
PM7_Global_Softness_ev	0.20857232245281052
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.198625
PM7_Electrophilicity_ev	2.360392767754719
OPENEYE_Name	allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-(2-methoxyethoxymethoxy)-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OCOCCOC)C)(C(=O)OCC=C)C
Canonical_SMILES	COCCOCO[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCC=C
InChI	1/C27H40O6/c1-6-14-32-23(29)25(4)11-7-10-24(3)20(25)8-12-26-17-27(13-9-21(24)26,19(2)22(26)28)33-18-31-16-15-30-5/h6,20-21H,1-2,7-18H2,3-5H3
InChI_3D	1S/C27H40O6/c1-6-14-32-23(29)25(4)11-7-10-24(3)20(25)8-12-26-17-27(13-9-21(24)26,19(2)22(26)28)33-18-31-16-15-30-5/h6,20-21H,1-2,7-18H2,3-5H3/t20-,21-,24+,25+,26+,27-/m0/s1
AuxInfo	1/0/N:4,3,22,21,23,5,7,9,8,13,12,11,10,24,25,26,14,27,1,16,15,2,6,20,19,18,17,28,29,32,33,30,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;s8;s9;s7;s7;;s8;s9;s1s10s14;s2s11s14s15;s6s12s16;s13s15s16;s19;s20;;s5;;s25;;d2;d6;s6s24;s17s27;s23s25;s26s27;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;2.0277,7.2483,0;.3874,-3.0508,0;.061,6.8848,0;-.9223,6.703,0;-2.889,6.3395,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-2.7073,5.3561,0;1.0443,7.0665,0;-1.9057,6.5212,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;1.9368,7.74,0;2.1186,6.7566,0;2.5193,7.3392,0;-.1053,-3.1357,0;.8802,-2.9659,0;-.0299,7.3764,0;.1519,6.3931,0;-.8315,6.2113,0;-1.0132,7.1947,0;-2.9799,6.8312,0;-3.3807,6.2486,0;
Duplicates	CHEMBL5187595
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187595.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187595.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187595.sdf