CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191688 (105460)

Formula C₂₈H₃₂O₉

MW 512.56

InChIKey DRSSQOIGUIMEGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.86

logP 1.539

PSA 136.43

MR 126.975

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.39296

PM7_Total_Energy_ev -6528.68353

PM7_Electronic_Energy_ev -70808.30991

PM7_Dipole_Debye 2.33714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 407.71

PM7_COSMO_Volue_cubic_ang 568.45

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.19733695891618

OPENEYE_Name (1~{S},2~{S},3~{R},5~{R},6~{R},14~{R},15~{S},18~{R},21~{S},22~{R},25~{S})-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,10-diene-13,19,24,27-tetrone

SMILES C1=CCC(=O)C2(C1=CCC3C2CCC4(C(=O)OC5(C46C(C(=O)C3(O6)O)C7(CC5OC(=O)C7C)C)C)O)C

Canonical_SMILES O=C1O[C@@H]2C[C@@]([C@@H]1C)(C)[C@H]1[C@@]34[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]2[C@H]([C@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)CC=C1

InChI 1/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3

InChI_3D 1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1

AuxInfo 1/0/N:25,27,26,28,2,1,9,3,10,11,12,13,15,4,17,16,5,18,14,6,7,8,22,19,24,21,20,23,29,30,31,32,37,36,33,34,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s2s5;s3;;s11;;s6;s7;s10;s11s16;s13;s4s5s17;s6s16;s8s12;s13s14s15;s14s21;s18s23;s15;s19;s22;s24;d5;d6;d7;d8;s7s18;s8s24;s20s23;s20;s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;/rC:;-.5,.866,0;1.5,-.866,0;1,0,0;1,1.7321,0;-1.2611,-1.4308,0;-.9113,-3.7343,0;1.0036,.4695,0;0,1.7321,0;2.5,-.866,0;1.5603,1.208,0;.6206,.866,0;1.0435,-2.8392,0;-.3214,-1.7728,0;.0881,-3.6994,0;3,0,0;2.5,.866,0;1.6591,-2.0512,0;1.5,.866,0;-1.2262,-.4314,0;.1206,0,0;.0532,-2.7,0;.2943,-.9848,0;1.2845,-1.124,0;.123,-4.6988,0;2.375,2.3816,0;-.9249,-2.9079,0;.6689,-1.912,0;1.5,2.5981,0;-2.0901,-1.99,0;-1.3808,-4.6172,0;1.1427,1.4597,0;-1.4412,-2.8862,0;1.7229,-.2252,0;-.2649,-.1558,0;-2.8905,-.9722,0;-1.6028,.3039,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;-.4698,1.9031,0;.0868,2.2245,0;2.9698,-1.037,0;2.4132,-1.3584,0;1.2617,1.6091,0;1.8589,1.6091,0;.1341,.9813,0;.5915,1.3652,0;1.4849,-3.0739,0;.889,-3.3147,0;-.4592,-1.2922,0;.5878,-3.6819,0;3.4924,.0868,0;2.25,.433,0;1.9937,-2.4227,0;.6227,-4.6813,0;-.3767,-4.7162,0;.1405,-5.1985,0;1.942,2.6316,0;2.808,2.1316,0;2.625,2.8146,0;-.821,-3.397,0;-1.0289,-2.4188,0;-1.414,-3.0119,0;1.0629,-2.2198,0;.2749,-1.6042,0;.361,-2.306,0;-3.2621,-.6376,0;-1.9242,-.0791,0;

Duplicates ChEBI191688

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191688.sdf

Formula	C₂₈H₃₂O₉
MW	512.56
InChIKey	DRSSQOIGUIMEGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.86
logP	1.539
PSA	136.43
MR	126.975
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.39296
PM7_Total_Energy_ev	-6528.68353
PM7_Electronic_Energy_ev	-70808.30991
PM7_Dipole_Debye	2.33714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	407.71
PM7_COSMO_Volue_cubic_ang	568.45
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.19733695891618
OPENEYE_Name	(1~{S},2~{S},3~{R},5~{R},6~{R},14~{R},15~{S},18~{R},21~{S},22~{R},25~{S})-5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,10-diene-13,19,24,27-tetrone
SMILES	C1=CCC(=O)C2(C1=CCC3C2CCC4(C(=O)OC5(C46C(C(=O)C3(O6)O)C7(CC5OC(=O)C7C)C)C)O)C
Canonical_SMILES	O=C1O[C@@H]2C[C@@]([C@@H]1C)(C)[C@H]1[C@@]34[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]2[C@H]([C@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)CC=C1
InChI	1/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3
InChI_3D	1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1
AuxInfo	1/0/N:25,27,26,28,2,1,9,3,10,11,12,13,15,4,17,16,5,18,14,6,7,8,22,19,24,21,20,23,29,30,31,32,37,36,33,34,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s2s5;s3;;s11;;s6;s7;s10;s11s16;s13;s4s5s17;s6s16;s8s12;s13s14s15;s14s21;s18s23;s15;s19;s22;s24;d5;d6;d7;d8;s7s18;s8s24;s20s23;s20;s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;/rC:;-.5,.866,0;1.5,-.866,0;1,0,0;1,1.7321,0;-1.2611,-1.4308,0;-.9113,-3.7343,0;1.0036,.4695,0;0,1.7321,0;2.5,-.866,0;1.5603,1.208,0;.6206,.866,0;1.0435,-2.8392,0;-.3214,-1.7728,0;.0881,-3.6994,0;3,0,0;2.5,.866,0;1.6591,-2.0512,0;1.5,.866,0;-1.2262,-.4314,0;.1206,0,0;.0532,-2.7,0;.2943,-.9848,0;1.2845,-1.124,0;.123,-4.6988,0;2.375,2.3816,0;-.9249,-2.9079,0;.6689,-1.912,0;1.5,2.5981,0;-2.0901,-1.99,0;-1.3808,-4.6172,0;1.1427,1.4597,0;-1.4412,-2.8862,0;1.7229,-.2252,0;-.2649,-.1558,0;-2.8905,-.9722,0;-1.6028,.3039,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;-.4698,1.9031,0;.0868,2.2245,0;2.9698,-1.037,0;2.4132,-1.3584,0;1.2617,1.6091,0;1.8589,1.6091,0;.1341,.9813,0;.5915,1.3652,0;1.4849,-3.0739,0;.889,-3.3147,0;-.4592,-1.2922,0;.5878,-3.6819,0;3.4924,.0868,0;2.25,.433,0;1.9937,-2.4227,0;.6227,-4.6813,0;-.3767,-4.7162,0;.1405,-5.1985,0;1.942,2.6316,0;2.808,2.1316,0;2.625,2.8146,0;-.821,-3.397,0;-1.0289,-2.4188,0;-1.414,-3.0119,0;1.0629,-2.2198,0;.2749,-1.6042,0;.361,-2.306,0;-3.2621,-.6376,0;-1.9242,-.0791,0;
Duplicates	ChEBI191688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191688.sdf