CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190155 (2532326)

Formula C₂₈H₃₆O₈

MW 500.59

InChIKey DYUKFMAGTDRGEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.8335

PSA 105.2

MR 133.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.9138

PM7_Total_Energy_ev -6287.84851

PM7_Electronic_Energy_ev -64033.47867

PM7_Dipole_Debye 4.76953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 462.09

PM7_COSMO_Volue_cubic_ang 604.11

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.0809305638872226

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

SMILES c1c2c(c(c(=O)c(c1C)C(=O)OC)C)OC3(CCC4C(C3C2)(C(CC(=O)OC4(C)C)OC(=O)C)C)C

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

InChI 1/C28H36O8/c1-14-11-17-12-19-27(6,36-24(17)15(2)23(31)22(14)25(32)33-8)10-9-18-26(4,5)35-21(30)13-20(28(18,19)7)34-16(3)29/h11,18-20H,9-10,12-13H2,1-8H3

InChI_3D 1S/C28H36O8/c1-14-11-17-12-19-27(6,36-24(17)15(2)23(31)22(14)25(32)33-8)10-9-18-26(4,5)35-21(30)13-20(28(18,19)7)34-16(3)29/h11,18-20H,9-10,12-13H2,1-8H3/t18-,19+,20+,27-,28-/m0/s1

AuxInfo 1/0/N:21,22,23,26,27,25,24,28,13,14,1,11,12,4,5,10,3,16,15,17,8,2,7,6,9,20,19,18,32,30,29,31,35,36,34,33/E:(4,5)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;;s3d5;s2s5;;s2;;s3;s8;;s13;s11;s13;s12;s15s16s17;s14s15;s16;s4;s5;s10;s18;s19;s20;s20;;d7;d8;d9;d10;s6s19;s8s20;s9s28;s10s17;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;1.6235,.7818,0;-.6235,.7818,0;1,0,0;.5,2.1906,0;-.401,1.7568,0;1.401,1.7568,0;-5.1242,-.3933,0;2.5984,.5593,0;-1.7301,-.7575,0;-1.5791,.4871,0;-4.1687,-.688,0;-3.7782,2.5276,0;-2.8226,2.8224,0;-2.3121,1.1673,0;-4.0007,1.5527,0;-3.3424,-.1247,0;-3.2677,.8725,0;-2.0896,2.1422,0;-4.9896,1.4036,0;1.4339,-.901,0;.5,3.1906,0;-2.0954,-1.6884,0;-4.1986,.5072,0;-1.7002,3.8483,0;-5.9451,1.6984,0;-4.8588,3.1487,0;3.8681,-.6188,0;2.1828,2.3802,0;-5.8044,-1.1263,0;3.2786,1.2924,0;-.7413,-.6085,0;-1.134,2.4369,0;-5.4896,.5376,0;2.8932,-.3963,0;-2.3536,.0243,0;-.2169,-.4505,0;-1.351,.0421,0;-1.9776,.1852,0;-3.8021,-1.0281,0;-4.4187,-1.121,0;-4.2776,2.5525,0;-3.8404,3.0237,0;-3.0507,3.2673,0;-2.4241,3.1243,0;-1.8343,1.3146,0;-3.523,1.7,0;-3.1597,-.5901,0;1.8844,-.684,0;.9834,-1.1179,0;1.6508,-1.3515,0;0,3.1906,0;1,3.1906,0;.5,3.6906,0;-1.63,-1.871,0;-2.5609,-1.5057,0;-2.2781,-2.1538,0;-4.3812,.9726,0;-4.0159,.0417,0;-4.664,.3245,0;-2.1876,3.9596,0;-1.2127,3.737,0;-1.5889,4.3358,0;-6.0925,1.2206,0;-5.7978,2.1762,0;-6.4229,1.8458,0;-5.3574,3.1861,0;-4.8214,3.6473,0;-4.3602,3.1114,0;3.9794,-.1313,0;3.7568,-1.1063,0;4.3556,-.73,0;

Duplicates CHEMBL5190155

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190155.sdf

Formula	C₂₈H₃₆O₈
MW	500.59
InChIKey	DYUKFMAGTDRGEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.8335
PSA	105.2
MR	133.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.9138
PM7_Total_Energy_ev	-6287.84851
PM7_Electronic_Energy_ev	-64033.47867
PM7_Dipole_Debye	4.76953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	462.09
PM7_COSMO_Volue_cubic_ang	604.11
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.0809305638872226
OPENEYE_Name	methyl (1~{S},2~{S},3~{R},8~{R},11~{S})-3-acetoxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-13,16,18-triene-16-carboxylate
SMILES	c1c2c(c(c(=O)c(c1C)C(=O)OC)C)OC3(CCC4C(C3C2)(C(CC(=O)OC4(C)C)OC(=O)C)C)C
Canonical_SMILES	COC(=O)c1c(C)cc2c(c(c1=O)C)O[C@@]1([C@@H](C2)[C@@]2(C)[C@H](OC(=O)C)CC(=O)OC([C@@H]2CC1)(C)C)C
InChI	1/C28H36O8/c1-14-11-17-12-19-27(6,36-24(17)15(2)23(31)22(14)25(32)33-8)10-9-18-26(4,5)35-21(30)13-20(28(18,19)7)34-16(3)29/h11,18-20H,9-10,12-13H2,1-8H3
InChI_3D	1S/C28H36O8/c1-14-11-17-12-19-27(6,36-24(17)15(2)23(31)22(14)25(32)33-8)10-9-18-26(4,5)35-21(30)13-20(28(18,19)7)34-16(3)29/h11,18-20H,9-10,12-13H2,1-8H3/t18-,19+,20+,27-,28-/m0/s1
AuxInfo	1/0/N:21,22,23,26,27,25,24,28,13,14,1,11,12,4,5,10,3,16,15,17,8,2,7,6,9,20,19,18,32,30,29,31,35,36,34,33/E:(4,5)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;;s3d5;s2s5;;s2;;s3;s8;;s13;s11;s13;s12;s15s16s17;s14s15;s16;s4;s5;s10;s18;s19;s20;s20;;d7;d8;d9;d10;s6s19;s8s20;s9s28;s10s17;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;1.6235,.7818,0;-.6235,.7818,0;1,0,0;.5,2.1906,0;-.401,1.7568,0;1.401,1.7568,0;-5.1242,-.3933,0;2.5984,.5593,0;-1.7301,-.7575,0;-1.5791,.4871,0;-4.1687,-.688,0;-3.7782,2.5276,0;-2.8226,2.8224,0;-2.3121,1.1673,0;-4.0007,1.5527,0;-3.3424,-.1247,0;-3.2677,.8725,0;-2.0896,2.1422,0;-4.9896,1.4036,0;1.4339,-.901,0;.5,3.1906,0;-2.0954,-1.6884,0;-4.1986,.5072,0;-1.7002,3.8483,0;-5.9451,1.6984,0;-4.8588,3.1487,0;3.8681,-.6188,0;2.1828,2.3802,0;-5.8044,-1.1263,0;3.2786,1.2924,0;-.7413,-.6085,0;-1.134,2.4369,0;-5.4896,.5376,0;2.8932,-.3963,0;-2.3536,.0243,0;-.2169,-.4505,0;-1.351,.0421,0;-1.9776,.1852,0;-3.8021,-1.0281,0;-4.4187,-1.121,0;-4.2776,2.5525,0;-3.8404,3.0237,0;-3.0507,3.2673,0;-2.4241,3.1243,0;-1.8343,1.3146,0;-3.523,1.7,0;-3.1597,-.5901,0;1.8844,-.684,0;.9834,-1.1179,0;1.6508,-1.3515,0;0,3.1906,0;1,3.1906,0;.5,3.6906,0;-1.63,-1.871,0;-2.5609,-1.5057,0;-2.2781,-2.1538,0;-4.3812,.9726,0;-4.0159,.0417,0;-4.664,.3245,0;-2.1876,3.9596,0;-1.2127,3.737,0;-1.5889,4.3358,0;-6.0925,1.2206,0;-5.7978,2.1762,0;-6.4229,1.8458,0;-5.3574,3.1861,0;-4.8214,3.6473,0;-4.3602,3.1114,0;3.9794,-.1313,0;3.7568,-1.1063,0;4.3556,-.73,0;
Duplicates	CHEMBL5190155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190155.sdf