CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181732_s0 (97161)

Formula C₂₅H₃₆O₈

MW 464.55

InChIKey HDDNZVWBRRAOGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

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 3.09

logP 2.7665

PSA 108.36

MR 118.979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.04193

PM7_Total_Energy_ev -5919.59945

PM7_Electronic_Energy_ev -60988.7403

PM7_Dipole_Debye 8.64645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 413.89

PM7_COSMO_Volue_cubic_ang 560.8

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.9745889410671897

OPENEYE_Name [(4~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},7~{S},10~{a}~{R},11~{a}~{R},11~{b}~{R})-5-acetoxy-6-hydroxy-10~{a}-methoxy-4,7,11~{b}-trimethyl-9-oxo-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-4-yl]methyl acetate

SMILES C1=C2C(C3C(CC2(OC1=O)OC)C4(CCCC(C4C(C3O)OC(=O)C)(C)COC(=O)C)C)C

Canonical_SMILES CO[C@@]12OC(=O)C=C2[C@H]([C@H]2[C@@H](C1)[C@@]1(C)CCC[C@@]([C@H]1[C@@H]([C@H]2O)OC(=O)C)(C)COC(=O)C)C

InChI 1/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3

InChI_3D 1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3/t13-,17-,19+,20+,21-,22-,23+,24-,25-/m1/s1

AuxInfo 1/0/N:21,20,19,23,22,24,6,8,7,1,9,25,10,5,4,2,11,3,12,14,15,13,18,17,16,28,27,26,30,33,32,31,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;;s2;s9;s10s11;;s12;s13s14;s2s9;s7s11s13;s8s13;s4;s5;s10;s17;s18;;s18;d3;d4;d5;s3s16;s14;s4s15;s5s25;s16s24;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;1.5147,-2.9797,0;3.0481,.427,0;-.8784,.4971,0;-1.7411,-.0116,0;;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;1.1774,-3.9211,0;4.032,.6055,0;-2.3515,-4.3749,0;-.8707,-.5069,0;.3515,-1.9431,0;-4.3447,1.2291,0;1.7267,-.6928,0;-6.9623,-1.0246,0;2.4986,-2.8011,0;2.4016,1.1899,0;-5.226,-1.0098,0;-.6058,-4.3763,0;.8681,-2.2169,0;2.7107,-.5144,0;-4.3457,.2291,0;-6.4475,-2.8867,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.7987,-3.4181,0;-2.1724,-1.7672,0;-3.0396,-2.2808,0;-1.293,-1.7635,0;-2.0522,-3.419,0;-.6816,-2.9988,0;.7067,-3.7524,0;1.6481,-4.0898,0;1.0087,-4.3918,0;3.9428,1.0974,0;4.524,.6947,0;4.1213,.1135,0;-2.7343,-4.6966,0;-1.9687,-4.0532,0;-2.0298,-4.7577,0;-.6184,-.9386,0;-1.123,-.0753,0;-.439,-.2546,0;-.1175,-2.1164,0;.8205,-1.7697,0;.5249,-2.4121,0;-4.8447,1.2296,0;-3.8447,1.2286,0;-4.3442,1.7291,0;1.8159,-1.1848,0;1.6375,-.2008,0;-.7768,-4.8462,0;

Duplicates ChEBI181732_s0;ChEBI182329_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181732_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181732_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181732_s0.sdf

Formula	C₂₅H₃₆O₈
MW	464.55
InChIKey	HDDNZVWBRRAOGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
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	3.09
logP	2.7665
PSA	108.36
MR	118.979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.04193
PM7_Total_Energy_ev	-5919.59945
PM7_Electronic_Energy_ev	-60988.7403
PM7_Dipole_Debye	8.64645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	413.89
PM7_COSMO_Volue_cubic_ang	560.8
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.9745889410671897
OPENEYE_Name	[(4~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},7~{S},10~{a}~{R},11~{a}~{R},11~{b}~{R})-5-acetoxy-6-hydroxy-10~{a}-methoxy-4,7,11~{b}-trimethyl-9-oxo-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-4-yl]methyl acetate
SMILES	C1=C2C(C3C(CC2(OC1=O)OC)C4(CCCC(C4C(C3O)OC(=O)C)(C)COC(=O)C)C)C
Canonical_SMILES	CO[C@@]12OC(=O)C=C2[C@H]([C@H]2[C@@H](C1)[C@@]1(C)CCC[C@@]([C@H]1[C@@H]([C@H]2O)OC(=O)C)(C)COC(=O)C)C
InChI	1/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3
InChI_3D	1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3/t13-,17-,19+,20+,21-,22-,23+,24-,25-/m1/s1
AuxInfo	1/0/N:21,20,19,23,22,24,6,8,7,1,9,25,10,5,4,2,11,3,12,14,15,13,18,17,16,28,27,26,30,33,32,31,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;;s2;s9;s10s11;;s12;s13s14;s2s9;s7s11s13;s8s13;s4;s5;s10;s17;s18;;s18;d3;d4;d5;s3s16;s14;s4s15;s5s25;s16s24;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;1.5147,-2.9797,0;3.0481,.427,0;-.8784,.4971,0;-1.7411,-.0116,0;;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;1.1774,-3.9211,0;4.032,.6055,0;-2.3515,-4.3749,0;-.8707,-.5069,0;.3515,-1.9431,0;-4.3447,1.2291,0;1.7267,-.6928,0;-6.9623,-1.0246,0;2.4986,-2.8011,0;2.4016,1.1899,0;-5.226,-1.0098,0;-.6058,-4.3763,0;.8681,-2.2169,0;2.7107,-.5144,0;-4.3457,.2291,0;-6.4475,-2.8867,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.7987,-3.4181,0;-2.1724,-1.7672,0;-3.0396,-2.2808,0;-1.293,-1.7635,0;-2.0522,-3.419,0;-.6816,-2.9988,0;.7067,-3.7524,0;1.6481,-4.0898,0;1.0087,-4.3918,0;3.9428,1.0974,0;4.524,.6947,0;4.1213,.1135,0;-2.7343,-4.6966,0;-1.9687,-4.0532,0;-2.0298,-4.7577,0;-.6184,-.9386,0;-1.123,-.0753,0;-.439,-.2546,0;-.1175,-2.1164,0;.8205,-1.7697,0;.5249,-2.4121,0;-4.8447,1.2296,0;-3.8447,1.2286,0;-4.3442,1.7291,0;1.8159,-1.1848,0;1.6375,-.2008,0;-.7768,-4.8462,0;
Duplicates	ChEBI181732_s0;ChEBI182329_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181732_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181732_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181732_s0.sdf