CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182873_s0 (97805)

Formula C₂₂H₂₈O₈

MW 420.46

InChIKey UNFGCPCUYMXWDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.8029

PSA 108.36

MR 104.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.56515

PM7_Total_Energy_ev -5442.60825

PM7_Electronic_Energy_ev -49130.5498

PM7_Dipole_Debye 4.70517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 397.17

PM7_COSMO_Volue_cubic_ang 488.94

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -5.505

PM7_Electronigativity_ev 5.505

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 3.306243181322278

OPENEYE_Name [(1~{S},3~{S},7~{Z},9~{R},12~{S},13~{R},15~{R})-13-hydroxy-3,12-dimethyl-13-[(1~{S})-1-methylpropyl]-4,11-dioxo-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-dien-7-yl]methyl acetate

SMILES C1=C2C(=CC3C4C(CC(C1=O)(O2)C)OC(C4(C(=O)O3)C)(C(C)CC)O)COC(=O)C

Canonical_SMILES CC[C@@H]([C@@]1(O)O[C@@H]2[C@H]3[C@]1(C)C(=O)O[C@@H]3/C=C(C1=CC(=O)[C@@](C2)(C)O1)/COC(=O)C)C

InChI 1/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3

InChI_3D 1S/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3/b13-7-/t11-,15+,16-,18-,20-,21+,22+/m0/s1

AuxInfo 1/0/N:18,19,15,16,17,21,2,1,8,20,22,7,3,4,9,11,5,10,6,12,13,14,25,23,24,29,30,27,26,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;s1;;;;s2;s9;s8s10;s5s8;s6s10;s13;s7;s12;s13;;;s3;s18;s14s19s21;d5;d6;d7;s4s12;s6s9;s11s14;s14;s7s20;s1;s2;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s29;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-3.8542,1.8521,0;-5.4984,-2.7781,0;-.9328,-3.8855,0;-4.5234,.6931,0;-2.9543,-.9,0;-3.2633,.0511,0;-4.2143,-.2579,0;-4.8324,1.6442,0;-5.8074,-1.827,0;-6.1165,-.876,0;.0183,-3.5765,0;-5.7459,1.2375,0;-4.8564,-1.518,0;-9.6829,-2.0348,0;-7.4718,-2.3678,0;-1.468,-2.2382,0;-8.7319,-1.7257,0;-7.7808,-1.4167,0;-3.1111,1.183,0;-4.5203,-2.986,0;-1.1407,-4.8636,0;-5.3324,2.5102,0;-6.1676,-3.5212,0;-5.1654,-.5669,0;-6.4255,.0751,0;-1.6759,-3.2164,0;-.2939,.4045,0;-1.8993,-.1019,0;-4.0478,.8476,0;-4.9989,.5386,0;-2.7998,-1.3755,0;-2.7878,.2056,0;-4.0598,-.7334,0;.1728,-4.052,0;-.1362,-3.101,0;.4938,-3.422,0;-5.9493,1.6942,0;-6.2027,1.0341,0;-5.5426,.7807,0;-5.0109,-1.0425,0;-4.7019,-1.9935,0;-4.3809,-1.3635,0;-9.8374,-1.5592,0;-9.5284,-2.5103,0;-10.1585,-2.1893,0;-6.9963,-2.2133,0;-7.9473,-2.5223,0;-7.3173,-2.8433,0;-.9789,-2.3422,0;-1.9571,-2.1343,0;-8.8864,-1.2502,0;-8.5774,-2.2013,0;-7.9353,-.9412,0;-6.9146,.1791,0;

Duplicates ChEBI182873_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182873_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182873_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182873_s0.sdf

Formula	C₂₂H₂₈O₈
MW	420.46
InChIKey	UNFGCPCUYMXWDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.8029
PSA	108.36
MR	104.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.56515
PM7_Total_Energy_ev	-5442.60825
PM7_Electronic_Energy_ev	-49130.5498
PM7_Dipole_Debye	4.70517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	397.17
PM7_COSMO_Volue_cubic_ang	488.94
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-5.505
PM7_Electronigativity_ev	5.505
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	3.306243181322278
OPENEYE_Name	[(1~{S},3~{S},7~{Z},9~{R},12~{S},13~{R},15~{R})-13-hydroxy-3,12-dimethyl-13-[(1~{S})-1-methylpropyl]-4,11-dioxo-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-dien-7-yl]methyl acetate
SMILES	C1=C2C(=CC3C4C(CC(C1=O)(O2)C)OC(C4(C(=O)O3)C)(C(C)CC)O)COC(=O)C
Canonical_SMILES	CC[C@@H]([C@@]1(O)O[C@@H]2[C@H]3[C@]1(C)C(=O)O[C@@H]3/C=C(C1=CC(=O)[C@@](C2)(C)O1)/COC(=O)C)C
InChI	1/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3
InChI_3D	1S/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3/b13-7-/t11-,15+,16-,18-,20-,21+,22+/m0/s1
AuxInfo	1/0/N:18,19,15,16,17,21,2,1,8,20,22,7,3,4,9,11,5,10,6,12,13,14,25,23,24,29,30,27,26,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;s1;;;;s2;s9;s8s10;s5s8;s6s10;s13;s7;s12;s13;;;s3;s18;s14s19s21;d5;d6;d7;s4s12;s6s9;s11s14;s14;s7s20;s1;s2;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s29;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-3.8542,1.8521,0;-5.4984,-2.7781,0;-.9328,-3.8855,0;-4.5234,.6931,0;-2.9543,-.9,0;-3.2633,.0511,0;-4.2143,-.2579,0;-4.8324,1.6442,0;-5.8074,-1.827,0;-6.1165,-.876,0;.0183,-3.5765,0;-5.7459,1.2375,0;-4.8564,-1.518,0;-9.6829,-2.0348,0;-7.4718,-2.3678,0;-1.468,-2.2382,0;-8.7319,-1.7257,0;-7.7808,-1.4167,0;-3.1111,1.183,0;-4.5203,-2.986,0;-1.1407,-4.8636,0;-5.3324,2.5102,0;-6.1676,-3.5212,0;-5.1654,-.5669,0;-6.4255,.0751,0;-1.6759,-3.2164,0;-.2939,.4045,0;-1.8993,-.1019,0;-4.0478,.8476,0;-4.9989,.5386,0;-2.7998,-1.3755,0;-2.7878,.2056,0;-4.0598,-.7334,0;.1728,-4.052,0;-.1362,-3.101,0;.4938,-3.422,0;-5.9493,1.6942,0;-6.2027,1.0341,0;-5.5426,.7807,0;-5.0109,-1.0425,0;-4.7019,-1.9935,0;-4.3809,-1.3635,0;-9.8374,-1.5592,0;-9.5284,-2.5103,0;-10.1585,-2.1893,0;-6.9963,-2.2133,0;-7.9473,-2.5223,0;-7.3173,-2.8433,0;-.9789,-2.3422,0;-1.9571,-2.1343,0;-8.8864,-1.2502,0;-8.5774,-2.2013,0;-7.9353,-.9412,0;-6.9146,.1791,0;
Duplicates	ChEBI182873_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182873_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182873_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182873_s0.sdf