CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179351 (95351)

Formula C₂₅H₂₂O₈

MW 450.44

InChIKey WIYBTPVLDULURO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.3659

PSA 101.27

MR 117.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.29606

PM7_Total_Energy_ev -5728.59588

PM7_Electronic_Energy_ev -52902.23579

PM7_Dipole_Debye 6.10463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 400.33

PM7_COSMO_Volue_cubic_ang 507.12

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.0912182855471038

OPENEYE_Name [(13~{S},17~{S})-8-methoxy-15,15-dimethyl-6,16-dioxo-4-phenyl-3,11,14-trioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,4,7,9-tetraen-17-yl] acetate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c4c(cc3OC)OCC5C4(C(=O)C(O5)(C)C)OC(=O)C

Canonical_SMILES COc1cc2OC[C@H]3[C@](c2c2c1c(=O)cc(o2)c1ccccc1)(OC(=O)C)C(=O)C(O3)(C)C

InChI 1/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3

InChI_3D 1S/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3/t19-,25+/m0/s1

AuxInfo 1/0/N:22,23,24,25,1,2,3,4,5,13,6,18,17,7,15,14,12,10,19,8,9,11,16,21,20,28,26,27,32,30,29,33,31/E:(2,3)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7d13;s8s13;;;;s18;s9s16s19;s16;s17;s21;s21;;d15;d16;d17;s11s14;s10s18;s19s21;s12s25;s17s20;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,6.5104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,6.0104,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;-2.806,3.5323,0;-.8755,4.3294,0;-3.4641,6.0104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-3.8005,3.4277,0;-.771,5.3239,0;-3.4367,1.716,0;-4.7516,3.1187,0;.866,7.5104,0;1.7321,5.0104,0;-2.1369,2.7891,0;-.0665,3.7416,0;-.866,3.5104,0;-2.5981,6.5104,0;-4.2072,4.3413,0;.866,6.5104,0;-1.7891,3.9226,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,7.0104,0;1.299,3.2604,0;-3.9565,5.9236,0;-3.6351,6.4802,0;-3.0311,5.2604,0;-1.2682,5.3761,0;-.2737,5.2716,0;-.7187,5.8211,0;-3.9257,1.612,0;-2.9476,1.8199,0;-3.3327,1.2269,0;-4.5971,2.6432,0;-5.2271,2.9642,0;-4.9061,3.5942,0;.366,7.5104,0;1.366,7.5104,0;.866,8.0104,0;

Duplicates ChEBI179351

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179351.sdf

Formula	C₂₅H₂₂O₈
MW	450.44
InChIKey	WIYBTPVLDULURO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.3659
PSA	101.27
MR	117.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.29606
PM7_Total_Energy_ev	-5728.59588
PM7_Electronic_Energy_ev	-52902.23579
PM7_Dipole_Debye	6.10463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	400.33
PM7_COSMO_Volue_cubic_ang	507.12
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.0912182855471038
OPENEYE_Name	[(13~{S},17~{S})-8-methoxy-15,15-dimethyl-6,16-dioxo-4-phenyl-3,11,14-trioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,4,7,9-tetraen-17-yl] acetate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c4c(cc3OC)OCC5C4(C(=O)C(O5)(C)C)OC(=O)C
Canonical_SMILES	COc1cc2OC[C@H]3[C@](c2c2c1c(=O)cc(o2)c1ccccc1)(OC(=O)C)C(=O)C(O3)(C)C
InChI	1/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3
InChI_3D	1S/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3/t19-,25+/m0/s1
AuxInfo	1/0/N:22,23,24,25,1,2,3,4,5,13,6,18,17,7,15,14,12,10,19,8,9,11,16,21,20,28,26,27,32,30,29,33,31/E:(2,3)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7d13;s8s13;;;;s18;s9s16s19;s16;s17;s21;s21;;d15;d16;d17;s11s14;s10s18;s19s21;s12s25;s17s20;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,6.5104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,6.0104,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;-2.806,3.5323,0;-.8755,4.3294,0;-3.4641,6.0104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-3.8005,3.4277,0;-.771,5.3239,0;-3.4367,1.716,0;-4.7516,3.1187,0;.866,7.5104,0;1.7321,5.0104,0;-2.1369,2.7891,0;-.0665,3.7416,0;-.866,3.5104,0;-2.5981,6.5104,0;-4.2072,4.3413,0;.866,6.5104,0;-1.7891,3.9226,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,7.0104,0;1.299,3.2604,0;-3.9565,5.9236,0;-3.6351,6.4802,0;-3.0311,5.2604,0;-1.2682,5.3761,0;-.2737,5.2716,0;-.7187,5.8211,0;-3.9257,1.612,0;-2.9476,1.8199,0;-3.3327,1.2269,0;-4.5971,2.6432,0;-5.2271,2.9642,0;-4.9061,3.5942,0;.366,7.5104,0;1.366,7.5104,0;.866,8.0104,0;
Duplicates	ChEBI179351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179351.sdf