CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182332_s0 (97498)

Formula C₂₄H₂₆O₈

MW 442.46

InChIKey PCBBMDQLBUYDDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.6619

PSA 108.5

MR 108.546

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.67851

PM7_Total_Energy_ev -5658.56035

PM7_Electronic_Energy_ev -53600.47325

PM7_Dipole_Debye 8.82977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.111

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 377.71

PM7_COSMO_Volue_cubic_ang 502.48

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 10.111

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -5.733

PM7_Electronigativity_ev 5.733

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 3.753687642759251

OPENEYE_Name (1~{R},2~{S},11~{R},12~{S},14~{R},17~{R},19~{S},21~{R})-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone

SMILES C1=C2C(=CC(=O)OC2(C)C)C3(CO3)C4CC5(C(=O)OC6C5C(C4(C1=O)C)C(=O)C(O6)C)C

Canonical_SMILES O=C1C=C2C(=CC(=O)[C@]3([C@@H]([C@]42OC4)C[C@@]2(C)C(=O)O[C@@H]4[C@@H]2[C@H]3C(=O)[C@@H](O4)C)C)C(O1)(C)C

InChI 1/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3

InChI_3D 1S/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3/t10-,13-,16-,17-,19+,22+,23+,24-/m0/s1

AuxInfo 1/0/N:20,21,22,24,23,1,2,9,10,12,3,4,13,5,6,11,14,7,15,8,17,19,18,16,25,26,27,28,31,32,30,29/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;;;;s7;s7;s9;s11;s14;s4s10s13;s3;s5s11s13;s8s9s14;s12;s17;s17;s18;s19;d5;d6;d7;d8;s6s17;s8s15;s10s16;s12s15;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-1.134,-2.4369,0;-.6235,-.7818,0;-.401,-1.7568,0;1.2932,.4552,0;-2.0896,-2.1422,0;3.1569,.5578,0;3.948,-2.6551,0;2.134,-2.4369,0;1,-3.0567,0;2.7365,-.3495,0;4.1528,.6475,0;1.401,-1.7568,0;3.3121,-1.1672,0;4.3081,-1.0776,0;.5,-2.1906,0;-1.5791,-.4871,0;1.7405,-.4392,0;3.0896,-2.1422,0;3.6957,2.3367,0;-2.974,.5696,0;-.7807,1.0702,0;.7406,-.4541,0;2.8807,-3.8797,0;1.9049,1.2463,0;-2.8226,-2.8223,0;2.5812,1.3756,0;4.0377,-3.651,0;-2.3121,-1.1672,0;4.7011,-1.9971,0;0,-3.0567,0;4.7284,-.1702,0;-.2169,.4505,0;-1.0228,-2.9244,0;2.3621,-2.8819,0;1.7355,-2.7388,0;1.4698,-2.8857,0;1.0868,-3.5491,0;3.2345,-.3047,0;4.6055,.8599,0;1.8788,-1.6094,0;2.8141,-1.2121,0;4.808,-1.0851,0;3.213,2.2061,0;4.1783,2.4673,0;3.5651,2.8193,0;-3.2759,.171,0;-2.6721,.9681,0;-3.3726,.8715,0;-.3358,.8421,0;-1.2256,1.2983,0;-.5526,1.5151,0;.7481,-.9541,0;.7332,.0458,0;.2407,-.4616,0;3.3771,-3.9394,0;2.821,-4.3761,0;2.3842,-3.82,0;

Duplicates ChEBI182332_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182332_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182332_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182332_s0.sdf

Formula	C₂₄H₂₆O₈
MW	442.46
InChIKey	PCBBMDQLBUYDDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.6619
PSA	108.5
MR	108.546
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.67851
PM7_Total_Energy_ev	-5658.56035
PM7_Electronic_Energy_ev	-53600.47325
PM7_Dipole_Debye	8.82977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.111
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	377.71
PM7_COSMO_Volue_cubic_ang	502.48
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	10.111
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-5.733
PM7_Electronigativity_ev	5.733
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	3.753687642759251
OPENEYE_Name	(1~{R},2~{S},11~{R},12~{S},14~{R},17~{R},19~{S},21~{R})-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
SMILES	C1=C2C(=CC(=O)OC2(C)C)C3(CO3)C4CC5(C(=O)OC6C5C(C4(C1=O)C)C(=O)C(O6)C)C
Canonical_SMILES	O=C1C=C2C(=CC(=O)[C@]3([C@@H]([C@]42OC4)C[C@@]2(C)C(=O)O[C@@H]4[C@@H]2[C@H]3C(=O)[C@@H](O4)C)C)C(O1)(C)C
InChI	1/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3
InChI_3D	1S/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3/t10-,13-,16-,17-,19+,22+,23+,24-/m0/s1
AuxInfo	1/0/N:20,21,22,24,23,1,2,9,10,12,3,4,13,5,6,11,14,7,15,8,17,19,18,16,25,26,27,28,31,32,30,29/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;;;;s7;s7;s9;s11;s14;s4s10s13;s3;s5s11s13;s8s9s14;s12;s17;s17;s18;s19;d5;d6;d7;d8;s6s17;s8s15;s10s16;s12s15;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-1.134,-2.4369,0;-.6235,-.7818,0;-.401,-1.7568,0;1.2932,.4552,0;-2.0896,-2.1422,0;3.1569,.5578,0;3.948,-2.6551,0;2.134,-2.4369,0;1,-3.0567,0;2.7365,-.3495,0;4.1528,.6475,0;1.401,-1.7568,0;3.3121,-1.1672,0;4.3081,-1.0776,0;.5,-2.1906,0;-1.5791,-.4871,0;1.7405,-.4392,0;3.0896,-2.1422,0;3.6957,2.3367,0;-2.974,.5696,0;-.7807,1.0702,0;.7406,-.4541,0;2.8807,-3.8797,0;1.9049,1.2463,0;-2.8226,-2.8223,0;2.5812,1.3756,0;4.0377,-3.651,0;-2.3121,-1.1672,0;4.7011,-1.9971,0;0,-3.0567,0;4.7284,-.1702,0;-.2169,.4505,0;-1.0228,-2.9244,0;2.3621,-2.8819,0;1.7355,-2.7388,0;1.4698,-2.8857,0;1.0868,-3.5491,0;3.2345,-.3047,0;4.6055,.8599,0;1.8788,-1.6094,0;2.8141,-1.2121,0;4.808,-1.0851,0;3.213,2.2061,0;4.1783,2.4673,0;3.5651,2.8193,0;-3.2759,.171,0;-2.6721,.9681,0;-3.3726,.8715,0;-.3358,.8421,0;-1.2256,1.2983,0;-.5526,1.5151,0;.7481,-.9541,0;.7332,.0458,0;.2407,-.4616,0;3.3771,-3.9394,0;2.821,-4.3761,0;2.3842,-3.82,0;
Duplicates	ChEBI182332_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182332_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182332_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182332_s0.sdf