CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185604_t0 (100218)

Formula C₂₈H₂₈O₆

MW 460.53

InChIKey SSITWAPGVBPANU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 6.2345

PSA 89.13

MR 135.998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.41016

PM7_Total_Energy_ev -5588.59095

PM7_Electronic_Energy_ev -51576.71171

PM7_Dipole_Debye 4.61892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 446.22

PM7_COSMO_Volue_cubic_ang 542.61

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 3.1842980337460878

OPENEYE_Name 11,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-2,6,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{5,10}.0^{16,21}]docosa-1(22),3(12),4,8,10,14,16(21),19-octaen-13-one

SMILES c1c2c(c(c3c1oc4c(c3=O)c(c5c(c4O)C=CC(O5)(C)C)CC=C(C)C)O)C=CC(O2)(C)C

Canonical_SMILES CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)O)C

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

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

AuxInfo 1/0/N:22,23,24,25,26,27,18,28,13,14,15,16,1,19,3,6,4,7,8,2,5,11,12,17,10,9,20,21,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d1s3;s1d5;s2;d4s6;d3s5;s4d9;s3;s4;d13;d14;s2s5;;d18;s15;s16;s19;s19;s20;s20;s21;s21;s6s18;d17;s8s9;s7s20;s10s21;s11;s12;s1;s13;s14;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:2.6037,-.4989,0;5.2154,1.0084,0;1.7357,1.0056,0;6.953,-.0104,0;3.4734,1.0078,0;6.0865,1.5111,0;1.7371,0,0;3.4738,-.0003,0;5.2104,0,0;6.958,.9998,0;2.6012,1.5123,0;6.0765,-.5057,0;.8679,1.5134,0;7.8204,-.5171,0;0,1.0056,0;8.6985,-.0191,0;4.3414,1.5149,0;5.0901,2.5147,0;4.5932,3.3825,0;;8.7036,.991,0;3.5932,3.3861,0;5.0963,4.2467,0;-.3402,-.9403,0;-1.7237,.3023,0;9.3127,2.6316,0;10.4252,.6773,0;6.0901,2.5111,0;4.3396,2.5149,0;4.3422,-.5012,0;.8679,-.4978,0;7.8306,1.5033,0;2.5986,2.5123,0;6.0694,-1.5057,0;2.6032,-.9989,0;.8679,2.0134,0;7.8172,-1.0171,0;-.4337,1.2543,0;9.1299,-.2719,0;4.8385,2.0826,0;3.5914,2.8861,0;3.0932,3.3879,0;3.595,3.8861,0;4.6642,4.4983,0;5.5284,3.9952,0;5.3479,4.6788,0;.1299,-1.1105,0;-.8104,-.7702,0;-.5104,-1.4105,0;-1.8101,-.1902,0;-1.6373,.7947,0;-2.2162,.3886,0;8.8439,2.8056,0;9.4867,3.1003,0;9.7814,2.4576,0;10.5149,1.1692,0;10.3356,.1854,0;10.9171,.5876,0;6.0919,3.0111,0;6.5901,2.5093,0;2.1649,2.7612,0;6.5007,-1.7587,0;

Duplicates ChEBI185604_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185604_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185604_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185604_t0.sdf

Formula	C₂₈H₂₈O₆
MW	460.53
InChIKey	SSITWAPGVBPANU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	6.2345
PSA	89.13
MR	135.998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.41016
PM7_Total_Energy_ev	-5588.59095
PM7_Electronic_Energy_ev	-51576.71171
PM7_Dipole_Debye	4.61892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	446.22
PM7_COSMO_Volue_cubic_ang	542.61
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	3.1842980337460878
OPENEYE_Name	11,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-2,6,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{5,10}.0^{16,21}]docosa-1(22),3(12),4,8,10,14,16(21),19-octaen-13-one
SMILES	c1c2c(c(c3c1oc4c(c3=O)c(c5c(c4O)C=CC(O5)(C)C)CC=C(C)C)O)C=CC(O2)(C)C
Canonical_SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)O)C
InChI	1/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-26(20)23(30)17-10-12-28(5,6)34-25(16)17/h7,9-13,29-30H,8H2,1-6H3
InChI_3D	1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-26(20)23(30)17-10-12-28(5,6)34-25(16)17/h7,9-13,29-30H,8H2,1-6H3
AuxInfo	1/0/N:22,23,24,25,26,27,18,28,13,14,15,16,1,19,3,6,4,7,8,2,5,11,12,17,10,9,20,21,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d1s3;s1d5;s2;d4s6;d3s5;s4d9;s3;s4;d13;d14;s2s5;;d18;s15;s16;s19;s19;s20;s20;s21;s21;s6s18;d17;s8s9;s7s20;s10s21;s11;s12;s1;s13;s14;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:2.6037,-.4989,0;5.2154,1.0084,0;1.7357,1.0056,0;6.953,-.0104,0;3.4734,1.0078,0;6.0865,1.5111,0;1.7371,0,0;3.4738,-.0003,0;5.2104,0,0;6.958,.9998,0;2.6012,1.5123,0;6.0765,-.5057,0;.8679,1.5134,0;7.8204,-.5171,0;0,1.0056,0;8.6985,-.0191,0;4.3414,1.5149,0;5.0901,2.5147,0;4.5932,3.3825,0;;8.7036,.991,0;3.5932,3.3861,0;5.0963,4.2467,0;-.3402,-.9403,0;-1.7237,.3023,0;9.3127,2.6316,0;10.4252,.6773,0;6.0901,2.5111,0;4.3396,2.5149,0;4.3422,-.5012,0;.8679,-.4978,0;7.8306,1.5033,0;2.5986,2.5123,0;6.0694,-1.5057,0;2.6032,-.9989,0;.8679,2.0134,0;7.8172,-1.0171,0;-.4337,1.2543,0;9.1299,-.2719,0;4.8385,2.0826,0;3.5914,2.8861,0;3.0932,3.3879,0;3.595,3.8861,0;4.6642,4.4983,0;5.5284,3.9952,0;5.3479,4.6788,0;.1299,-1.1105,0;-.8104,-.7702,0;-.5104,-1.4105,0;-1.8101,-.1902,0;-1.6373,.7947,0;-2.2162,.3886,0;8.8439,2.8056,0;9.4867,3.1003,0;9.7814,2.4576,0;10.5149,1.1692,0;10.3356,.1854,0;10.9171,.5876,0;6.0919,3.0111,0;6.5901,2.5093,0;2.1649,2.7612,0;6.5007,-1.7587,0;
Duplicates	ChEBI185604_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185604_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185604_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185604_t0.sdf