CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180767_s0 (96550)

Formula C₂₈H₃₀O₉

MW 510.54

InChIKey OZDVKLAQLVYYJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 10

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 0.69

logP 1.4591

PSA 136.43

MR 126.501

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.88369

PM7_Total_Energy_ev -6498.99999

PM7_Electronic_Energy_ev -69495.56383

PM7_Dipole_Debye 7.24262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 402.21

PM7_COSMO_Volue_cubic_ang 568.04

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.6605811568179343

OPENEYE_Name (1~{S},2~{S},3~{S},5~{S},6~{R},14~{S},15~{R},18~{R},21~{R},22~{R})-5,18-dihydroxy-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=CCC3C(C2(C1=O)C)CCC4(C(=O)OC5(C46C(C(=O)C3(O6)O)C7(C(=C)C(=O)OC5C7)C)C)O

Canonical_SMILES O=C1O[C@@H]2C[C@@](C1=C)(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)C=CC1

InChI 1/C28H30O9/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/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3

InChI_3D 1S/C28H30O9/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/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3/t15-,16-,18-,19+,23-,24-,25-,26+,27+,28-/m1/s1

AuxInfo 1/0/N:10,27,26,28,2,11,1,3,12,13,14,15,5,4,18,17,6,19,16,8,7,9,21,20,25,23,22,24,29,31,30,32,37,36,33,34,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5;;;d5;s2s4;s3;;s13;;s8;s12;s13s17;s15;s4s6s18;s5s15s16;s8s17;s9s14;s16s23;s19s24;s20;s21;s25;d6;d7;d8;d9;s7s19;s9s25;s22s24;s22;s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;/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;2.5,-2.5981,0;1.5603,-.524,0;.6206,-.866,0;1.0435,-4.5712,0;-.3214,-3.5049,0;3,-1.7321,0;2.5,-.866,0;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;2.2839,-2.8909,0;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;-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;2.9698,-2.7691,0;2.4132,-3.0905,0;1.2617,-.1229,0;1.8589,-.1229,0;.1341,-.7507,0;.5915,-.3669,0;1.4849,-4.806,0;.889,-5.0468,0;.1737,-3.5745,0;3.4924,-1.6452,0;2.25,-1.299,0;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;2.3014,-2.3912,0;2.2665,-3.3906,0;2.7836,-2.9084,0;-2.5488,-2.1379,0;1.4339,-1.8908,0;

Duplicates ChEBI180767_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180767_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180767_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180767_s0.sdf

Formula	C₂₈H₃₀O₉
MW	510.54
InChIKey	OZDVKLAQLVYYJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	10
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	0.69
logP	1.4591
PSA	136.43
MR	126.501
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.88369
PM7_Total_Energy_ev	-6498.99999
PM7_Electronic_Energy_ev	-69495.56383
PM7_Dipole_Debye	7.24262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	402.21
PM7_COSMO_Volue_cubic_ang	568.04
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.6605811568179343
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{S},6~{R},14~{S},15~{R},18~{R},21~{R},22~{R})-5,18-dihydroxy-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=CCC3C(C2(C1=O)C)CCC4(C(=O)OC5(C46C(C(=O)C3(O6)O)C7(C(=C)C(=O)OC5C7)C)C)O
Canonical_SMILES	O=C1O[C@@H]2C[C@@](C1=C)(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)C=CC1
InChI	1/C28H30O9/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/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3
InChI_3D	1S/C28H30O9/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/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3/t15-,16-,18-,19+,23-,24-,25-,26+,27+,28-/m1/s1
AuxInfo	1/0/N:10,27,26,28,2,11,1,3,12,13,14,15,5,4,18,17,6,19,16,8,7,9,21,20,25,23,22,24,29,31,30,32,37,36,33,34,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5;;;d5;s2s4;s3;;s13;;s8;s12;s13s17;s15;s4s6s18;s5s15s16;s8s17;s9s14;s16s23;s19s24;s20;s21;s25;d6;d7;d8;d9;s7s19;s9s25;s22s24;s22;s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s36;s37;/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;2.5,-2.5981,0;1.5603,-.524,0;.6206,-.866,0;1.0435,-4.5712,0;-.3214,-3.5049,0;3,-1.7321,0;2.5,-.866,0;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;2.2839,-2.8909,0;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;-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;2.9698,-2.7691,0;2.4132,-3.0905,0;1.2617,-.1229,0;1.8589,-.1229,0;.1341,-.7507,0;.5915,-.3669,0;1.4849,-4.806,0;.889,-5.0468,0;.1737,-3.5745,0;3.4924,-1.6452,0;2.25,-1.299,0;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;2.3014,-2.3912,0;2.2665,-3.3906,0;2.7836,-2.9084,0;-2.5488,-2.1379,0;1.4339,-1.8908,0;
Duplicates	ChEBI180767_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180767_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180767_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180767_s0.sdf