CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191764_t1 (105516)

Formula C₂₈H₂₇O₆

MW 459.52

InChIKey ZSEOSKBGFSTCOT-CSZXOLRXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

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 4.22

logP 4.7654

PSA 85.97

MR 135.701

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.22207

PM7_Total_Energy_ev -5575.8637

PM7_Electronic_Energy_ev -50890.49849

PM7_Dipole_Debye 13.2776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.285

PM7_LUMO_Energy_ev 1.274

PM7_COSMO_Area_square_ang 456.69

PM7_COSMO_Volue_cubic_ang 543.64

PM7_Electron_Affinity_ev -1.274

PM7_Ionization_Energy_ev 4.285

PM7_Energy_Gap_ev 5.559

PM7_Global_Hardness_ev 2.7795

PM7_Global_Softness_ev 0.3597769382982551

PM7_Chemical_Potential_ev -1.5055

PM7_Electronigativity_ev 1.5055

PM7_Back_Donation_Energy_ev -0.694875

PM7_Electrophilicity_ev 0.40772265695268933

OPENEYE_Name 7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-10,22-dioxo-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,11,15,20-heptaen-2-olate

SMILES c1c2c(=CCC(O2)(C)C)c(=O)c3c1oc4c(c3[O-])c5c(c(=O)c4CC=C(C)C)OC(C=C5)(C)C

Canonical_SMILES CC(=CCc1c(=O)c2OC(C)(C)C=Cc2c2c1oc1cc3OC(C)(C)CC=c3c(=O)c1c2O)C

InChI 1/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-10,12-13,31H,8,11H2,1-6H3/p-1/fC28H27O6/h31h/q-1

InChI_3D 1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-10,12-13,31H,8,11H2,1-6H3

AuxInfo 1/1/N:22,23,26,27,24,25,18,28,14,13,16,15,1,19,4,2,6,7,8,3,5,11,12,17,10,9,21,20,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;d1s4;s1d5;d2;s3d6;s4s5;s6s9;s2;d4;d13;s14;d3s5;;d18;s15;s16;s19;s19;s20;s20;s21;s21;s6s18;s17;s8s10;s7s21;s9s20;d11;d12;s1;s13;s14;s15;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-5.2053,-3.0637,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-1.7098,-3.0393,0;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-1.7409,-.02,0;-6.9506,-1.0555,0;-.8808,.4928,0;-7.8186,-1.5589,0;-3.4719,-1.0363,0;-1.6935,-5.0392,0;-2.5555,-5.5463,0;;-7.8201,-2.5677,0;-3.4255,-5.0533,0;-2.5473,-6.5462,0;.5784,1.6517,0;.9866,-.1629,0;-8.1626,-3.5072,0;-9.5432,-2.2621,0;-1.7017,-4.0393,0;-3.4805,-.0363,0;-3.4581,-3.0572,0;-6.9484,-3.071,0;.0097,-1.0051,0;-5.2174,-.0495,0;.033,-3.0169,0;-5.204,-3.5637,0;-2.1771,.2244,0;-6.9521,-.5555,0;-.8877,.9928,0;-8.311,-1.6456,0;-7.99,-1.0892,0;-1.2585,-5.2857,0;-3.1791,-4.6183,0;-3.8606,-4.8068,0;-3.672,-5.4883,0;-3.0473,-6.5503,0;-2.5433,-7.0462,0;-2.0474,-6.5422,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-7.6928,-3.6785,0;-8.6324,-3.336,0;-8.3338,-3.977,0;-9.6305,-2.7544,0;-9.4559,-1.7698,0;-10.0355,-2.1748,0;-1.2017,-4.0352,0;-2.2017,-4.0433,0;

Duplicates ChEBI191764_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t1.sdf

Formula	C₂₈H₂₇O₆
MW	459.52
InChIKey	ZSEOSKBGFSTCOT-CSZXOLRXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
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	4.22
logP	4.7654
PSA	85.97
MR	135.701
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.22207
PM7_Total_Energy_ev	-5575.8637
PM7_Electronic_Energy_ev	-50890.49849
PM7_Dipole_Debye	13.2776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.285
PM7_LUMO_Energy_ev	1.274
PM7_COSMO_Area_square_ang	456.69
PM7_COSMO_Volue_cubic_ang	543.64
PM7_Electron_Affinity_ev	-1.274
PM7_Ionization_Energy_ev	4.285
PM7_Energy_Gap_ev	5.559
PM7_Global_Hardness_ev	2.7795
PM7_Global_Softness_ev	0.3597769382982551
PM7_Chemical_Potential_ev	-1.5055
PM7_Electronigativity_ev	1.5055
PM7_Back_Donation_Energy_ev	-0.694875
PM7_Electrophilicity_ev	0.40772265695268933
OPENEYE_Name	7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-10,22-dioxo-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,11,15,20-heptaen-2-olate
SMILES	c1c2c(=CCC(O2)(C)C)c(=O)c3c1oc4c(c3[O-])c5c(c(=O)c4CC=C(C)C)OC(C=C5)(C)C
Canonical_SMILES	CC(=CCc1c(=O)c2OC(C)(C)C=Cc2c2c1oc1cc3OC(C)(C)CC=c3c(=O)c1c2O)C
InChI	1/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-10,12-13,31H,8,11H2,1-6H3/p-1/fC28H27O6/h31h/q-1
InChI_3D	1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-10,12-13,31H,8,11H2,1-6H3
AuxInfo	1/1/N:22,23,26,27,24,25,18,28,14,13,16,15,1,19,4,2,6,7,8,3,5,11,12,17,10,9,21,20,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;d1s4;s1d5;d2;s3d6;s4s5;s6s9;s2;d4;d13;s14;d3s5;;d18;s15;s16;s19;s19;s20;s20;s21;s21;s6s18;s17;s8s10;s7s21;s9s20;d11;d12;s1;s13;s14;s15;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-5.2053,-3.0637,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-1.7098,-3.0393,0;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-1.7409,-.02,0;-6.9506,-1.0555,0;-.8808,.4928,0;-7.8186,-1.5589,0;-3.4719,-1.0363,0;-1.6935,-5.0392,0;-2.5555,-5.5463,0;;-7.8201,-2.5677,0;-3.4255,-5.0533,0;-2.5473,-6.5462,0;.5784,1.6517,0;.9866,-.1629,0;-8.1626,-3.5072,0;-9.5432,-2.2621,0;-1.7017,-4.0393,0;-3.4805,-.0363,0;-3.4581,-3.0572,0;-6.9484,-3.071,0;.0097,-1.0051,0;-5.2174,-.0495,0;.033,-3.0169,0;-5.204,-3.5637,0;-2.1771,.2244,0;-6.9521,-.5555,0;-.8877,.9928,0;-8.311,-1.6456,0;-7.99,-1.0892,0;-1.2585,-5.2857,0;-3.1791,-4.6183,0;-3.8606,-4.8068,0;-3.672,-5.4883,0;-3.0473,-6.5503,0;-2.5433,-7.0462,0;-2.0474,-6.5422,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-7.6928,-3.6785,0;-8.6324,-3.336,0;-8.3338,-3.977,0;-9.6305,-2.7544,0;-9.4559,-1.7698,0;-10.0355,-2.1748,0;-1.2017,-4.0352,0;-2.2017,-4.0433,0;
Duplicates	ChEBI191764_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191764_t1.sdf