CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191715 (105476)

Formula C₂₈H₃₀O₁₀

MW 526.54

InChIKey VELDODQHYQSJOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.08

logP 0.4299

PSA 156.66

MR 127.662

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.2512

PM7_Total_Energy_ev -6795.63124

PM7_Electronic_Energy_ev -73480.46141

PM7_Dipole_Debye 5.53068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 406.68

PM7_COSMO_Volue_cubic_ang 570.6

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.9153342442309818

OPENEYE_Name (1~{S},2~{S},3~{R},5~{R},6~{S},7~{R},14~{R},15~{S},18~{R},21~{S},22~{R})-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylene-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,11-diene-13,19,24,27-tetrone

SMILES C1=CCC2=CC(C3C(C2(C1=O)C)CCC4(C(=O)OC5(C46C(C(=O)C3(O6)O)C7(C(=C)C(=O)OC5C7)C)C)O)O

Canonical_SMILES O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C

InChI 1/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3

InChI_3D 1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1

AuxInfo 1/0/N:10,27,26,28,2,11,1,12,13,3,14,5,4,17,15,6,19,18,16,8,7,9,21,20,25,23,22,24,36,29,31,30,32,38,37,33,34,35/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5;;;d5;s2s4;;s12;;s3;s8;s12;s15s17;s14;s4s6s17;s5s14s16;s8s18;s9s13;s16s23;s19s24;s20;s21;s25;d6;d7;d8;d9;s7s19;s9s25;s22s24;s15;s22;s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;s38;/rC:;-.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;.0881,-5.4314,0;1,0,0;.9711,-5.9009,0;-1.2611,-3.1628,0;1.0036,-1.2626,0;-1.396,-6.3588,0;0,-1.7321,0;1.5603,-.524,0;.6206,-.866,0;1.0435,-4.5712,0;2.5,-2.5981,0;-.3214,-3.5049,0;2.5,-.866,0;3,-1.7321,0;1.6591,-3.7832,0;1.5,-.866,0;.0532,-4.4321,0;-1.2262,-2.1635,0;.1206,-1.7321,0;.2943,-2.7169,0;1.2845,-2.856,0;2.375,.6495,0;-.9249,-4.64,0;3.0335,-2.9171,0;1.5,.866,0;1.8191,-5.371,0;-2.0901,-3.722,0;1.1427,-.2723,0;1.006,-6.9003,0;1.7229,-1.9572,0;-.2649,-1.8878,0;4.1445,-3.1966,0;-2.1772,-2.4725,0;1.0194,-2.1704,0;-.25,.433,0;-1,-.866,0;1.25,-3.0311,0;-1.8375,-6.1241,0;-1.3785,-6.8585,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.2617,-.1229,0;1.8589,-.1229,0;.1341,-.7507,0;.5915,-.3669,0;1.4849,-4.806,0;.889,-5.0468,0;2.4132,-3.0905,0;.1737,-3.5745,0;2.25,-1.299,0;3.4924,-1.6452,0;1.9937,-4.1548,0;2.808,.3995,0;1.942,.8995,0;2.625,1.0825,0;-.821,-5.129,0;-1.0289,-4.1509,0;-1.414,-4.7439,0;3.0509,-2.4174,0;3.016,-3.4168,0;3.5332,-2.9346,0;4.5275,-2.8752,0;-2.5488,-2.1379,0;1.4339,-1.8908,0;

Duplicates ChEBI191715

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191715.sdf

Formula	C₂₈H₃₀O₁₀
MW	526.54
InChIKey	VELDODQHYQSJOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.08
logP	0.4299
PSA	156.66
MR	127.662
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.2512
PM7_Total_Energy_ev	-6795.63124
PM7_Electronic_Energy_ev	-73480.46141
PM7_Dipole_Debye	5.53068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	406.68
PM7_COSMO_Volue_cubic_ang	570.6
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.9153342442309818
OPENEYE_Name	(1~{S},2~{S},3~{R},5~{R},6~{S},7~{R},14~{R},15~{S},18~{R},21~{S},22~{R})-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylene-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,11-diene-13,19,24,27-tetrone
SMILES	C1=CCC2=CC(C3C(C2(C1=O)C)CCC4(C(=O)OC5(C46C(C(=O)C3(O6)O)C7(C(=C)C(=O)OC5C7)C)C)O)O
Canonical_SMILES	O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C
InChI	1/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3
InChI_3D	1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1
AuxInfo	1/0/N:10,27,26,28,2,11,1,12,13,3,14,5,4,17,15,6,19,18,16,8,7,9,21,20,25,23,22,24,36,29,31,30,32,38,37,33,34,35/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5;;;d5;s2s4;;s12;;s3;s8;s12;s15s17;s14;s4s6s17;s5s14s16;s8s18;s9s13;s16s23;s19s24;s20;s21;s25;d6;d7;d8;d9;s7s19;s9s25;s22s24;s15;s22;s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;s38;/rC:;-.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;.0881,-5.4314,0;1,0,0;.9711,-5.9009,0;-1.2611,-3.1628,0;1.0036,-1.2626,0;-1.396,-6.3588,0;0,-1.7321,0;1.5603,-.524,0;.6206,-.866,0;1.0435,-4.5712,0;2.5,-2.5981,0;-.3214,-3.5049,0;2.5,-.866,0;3,-1.7321,0;1.6591,-3.7832,0;1.5,-.866,0;.0532,-4.4321,0;-1.2262,-2.1635,0;.1206,-1.7321,0;.2943,-2.7169,0;1.2845,-2.856,0;2.375,.6495,0;-.9249,-4.64,0;3.0335,-2.9171,0;1.5,.866,0;1.8191,-5.371,0;-2.0901,-3.722,0;1.1427,-.2723,0;1.006,-6.9003,0;1.7229,-1.9572,0;-.2649,-1.8878,0;4.1445,-3.1966,0;-2.1772,-2.4725,0;1.0194,-2.1704,0;-.25,.433,0;-1,-.866,0;1.25,-3.0311,0;-1.8375,-6.1241,0;-1.3785,-6.8585,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.2617,-.1229,0;1.8589,-.1229,0;.1341,-.7507,0;.5915,-.3669,0;1.4849,-4.806,0;.889,-5.0468,0;2.4132,-3.0905,0;.1737,-3.5745,0;2.25,-1.299,0;3.4924,-1.6452,0;1.9937,-4.1548,0;2.808,.3995,0;1.942,.8995,0;2.625,1.0825,0;-.821,-5.129,0;-1.0289,-4.1509,0;-1.414,-4.7439,0;3.0509,-2.4174,0;3.016,-3.4168,0;3.5332,-2.9346,0;4.5275,-2.8752,0;-2.5488,-2.1379,0;1.4339,-1.8908,0;
Duplicates	ChEBI191715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191715.sdf