CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187498 (2529419)

Formula C₂₆H₃₂O₆

MW 440.54

InChIKey IAPFNCDIAZGJJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.0679

PSA 78.9

MR 122.158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.67285

PM7_Total_Energy_ev -5396.65817

PM7_Electronic_Energy_ev -51142.39377

PM7_Dipole_Debye 4.91495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 422.44

PM7_COSMO_Volue_cubic_ang 536.1

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.1574844528839305

OPENEYE_Name methyl (1~{S},2~{S},8~{R},11~{S})-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-3,13,16,18-tetraene-16-carboxylate

SMILES C1=CC2(C3Cc4cc(c(c(=O)c(c4OC3(CCC2C(OC1=O)(C)C)C)C)C(=O)OC)C)C

Canonical_SMILES COC(=O)c1c(C)cc2c(c(c1=O)C)O[C@@]1([C@@H](C2)[C@@]2(C)C=CC(=O)OC([C@@H]2CC1)(C)C)C

InChI 1/C26H32O6/c1-14-12-16-13-18-25(5)10-9-19(27)31-24(3,4)17(25)8-11-26(18,6)32-22(16)15(2)21(28)20(14)23(29)30-7/h9-10,12,17-18H,8,11,13H2,1-7H3

InChI_3D 1S/C26H32O6/c1-14-12-16-13-18-25(5)10-9-19(27)31-24(3,4)17(25)8-11-26(18,6)32-22(16)15(2)21(28)20(14)23(29)30-7/h9-10,12,17-18H,8,11,13H2,1-7H3/t17-,18-,25-,26-/m0/s1

AuxInfo 1/0/N:20,21,24,25,22,23,26,13,1,3,14,2,12,6,7,5,16,15,10,4,9,8,11,19,17,18,28,27,29,32,31,30/E:(3,4)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2d4;;s5d7;s4s7;s1;s4;s5;;s13;s12;s13;s3s15s16;s14s15;s16;s6;s7;s17;s18;s19;s19;;d9;d10;d11;s8s18;s10s19;s11s26;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;-3.7807,-1.8862,0;-.6235,-.7818,0;-5.1016,-3.1118,0;-2.9544,-2.4495,0;-4.7362,-2.181,0;-3.6127,-4.1269,0;-2.8797,-3.4467,0;-4.6016,-3.9779,0;1,0,0;-6.0988,-3.1866,0;-2.1282,-1.8862,0;.5747,-3.1878,0;-.2515,-3.7512,0;-1.2272,-2.3201,0;.5,-2.1906,0;-.401,-1.7568,0;-1.1525,-3.3173,0;1.401,-1.7568,0;-5.4164,-1.4479,0;-3.318,-5.0825,0;.3809,-1.1333,0;-1.0217,-5.0624,0;3.151,-1.7567,0;1.7904,-3.4629,0;-7.5299,-4.1623,0;-5.1649,-4.8041,0;1.4339,.901,0;-6.6621,-2.3603,0;-1.9787,-3.8806,0;1.6235,-.7818,0;-6.5327,-4.0875,0;-.2169,.4505,0;-3.7061,-1.3918,0;-1.111,-.6706,0;-2.4773,-1.5283,0;-1.8363,-1.4802,0;1.0593,-3.0645,0;.7804,-3.6436,0;.0976,-4.1091,0;-.5434,-4.1571,0;-1.6403,-2.6017,0;.0869,-2.4723,0;-5.7829,-1.788,0;-5.0499,-1.1078,0;-5.7565,-1.0814,0;-2.8402,-4.9351,0;-3.7958,-5.2298,0;-3.1706,-5.5603,0;.0691,-.7424,0;.6926,-1.5242,0;.7718,-.8215,0;-.5231,-5.025,0;-1.5203,-5.0998,0;-.9843,-5.561,0;3.151,-1.2567,0;3.151,-2.2567,0;3.651,-1.7567,0;2.2778,-3.3516,0;1.9016,-3.9503,0;1.3029,-3.5741,0;-7.4925,-4.6609,0;-7.5672,-3.6637,0;-8.0285,-4.1996,0;

Duplicates CHEMBL5187498

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187498.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187498.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187498.sdf

Formula	C₂₆H₃₂O₆
MW	440.54
InChIKey	IAPFNCDIAZGJJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.0679
PSA	78.9
MR	122.158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.67285
PM7_Total_Energy_ev	-5396.65817
PM7_Electronic_Energy_ev	-51142.39377
PM7_Dipole_Debye	4.91495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	422.44
PM7_COSMO_Volue_cubic_ang	536.1
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.1574844528839305
OPENEYE_Name	methyl (1~{S},2~{S},8~{R},11~{S})-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-3,13,16,18-tetraene-16-carboxylate
SMILES	C1=CC2(C3Cc4cc(c(c(=O)c(c4OC3(CCC2C(OC1=O)(C)C)C)C)C(=O)OC)C)C
Canonical_SMILES	COC(=O)c1c(C)cc2c(c(c1=O)C)O[C@@]1([C@@H](C2)[C@@]2(C)C=CC(=O)OC([C@@H]2CC1)(C)C)C
InChI	1/C26H32O6/c1-14-12-16-13-18-25(5)10-9-19(27)31-24(3,4)17(25)8-11-26(18,6)32-22(16)15(2)21(28)20(14)23(29)30-7/h9-10,12,17-18H,8,11,13H2,1-7H3
InChI_3D	1S/C26H32O6/c1-14-12-16-13-18-25(5)10-9-19(27)31-24(3,4)17(25)8-11-26(18,6)32-22(16)15(2)21(28)20(14)23(29)30-7/h9-10,12,17-18H,8,11,13H2,1-7H3/t17-,18-,25-,26-/m0/s1
AuxInfo	1/0/N:20,21,24,25,22,23,26,13,1,3,14,2,12,6,7,5,16,15,10,4,9,8,11,19,17,18,28,27,29,32,31,30/E:(3,4)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2d4;;s5d7;s4s7;s1;s4;s5;;s13;s12;s13;s3s15s16;s14s15;s16;s6;s7;s17;s18;s19;s19;;d9;d10;d11;s8s18;s10s19;s11s26;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;-3.7807,-1.8862,0;-.6235,-.7818,0;-5.1016,-3.1118,0;-2.9544,-2.4495,0;-4.7362,-2.181,0;-3.6127,-4.1269,0;-2.8797,-3.4467,0;-4.6016,-3.9779,0;1,0,0;-6.0988,-3.1866,0;-2.1282,-1.8862,0;.5747,-3.1878,0;-.2515,-3.7512,0;-1.2272,-2.3201,0;.5,-2.1906,0;-.401,-1.7568,0;-1.1525,-3.3173,0;1.401,-1.7568,0;-5.4164,-1.4479,0;-3.318,-5.0825,0;.3809,-1.1333,0;-1.0217,-5.0624,0;3.151,-1.7567,0;1.7904,-3.4629,0;-7.5299,-4.1623,0;-5.1649,-4.8041,0;1.4339,.901,0;-6.6621,-2.3603,0;-1.9787,-3.8806,0;1.6235,-.7818,0;-6.5327,-4.0875,0;-.2169,.4505,0;-3.7061,-1.3918,0;-1.111,-.6706,0;-2.4773,-1.5283,0;-1.8363,-1.4802,0;1.0593,-3.0645,0;.7804,-3.6436,0;.0976,-4.1091,0;-.5434,-4.1571,0;-1.6403,-2.6017,0;.0869,-2.4723,0;-5.7829,-1.788,0;-5.0499,-1.1078,0;-5.7565,-1.0814,0;-2.8402,-4.9351,0;-3.7958,-5.2298,0;-3.1706,-5.5603,0;.0691,-.7424,0;.6926,-1.5242,0;.7718,-.8215,0;-.5231,-5.025,0;-1.5203,-5.0998,0;-.9843,-5.561,0;3.151,-1.2567,0;3.151,-2.2567,0;3.651,-1.7567,0;2.2778,-3.3516,0;1.9016,-3.9503,0;1.3029,-3.5741,0;-7.4925,-4.6609,0;-7.5672,-3.6637,0;-8.0285,-4.1996,0;
Duplicates	CHEMBL5187498
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187498.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187498.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187498.sdf