CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7567_s0 (3385)

Formula C₂₂H₃₄O₇

MW 410.51

InChIKey POGHHDUAPIJTLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.2482

PSA 105.45

MR 105.396

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.38637

PM7_Total_Energy_ev -5227.61267

PM7_Electronic_Energy_ev -51747.13404

PM7_Dipole_Debye 6.17865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 363.57

PM7_COSMO_Volue_cubic_ang 485.7

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.6040873126041086

OPENEYE_Name (1~{R},2~{S},6~{S},7~{R},9~{S},11~{S},13~{S},14~{S},15~{R},16~{S},17~{S})-11,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-4-en-3-one

SMILES C1=C(C(=O)C2(C(C1C)CC3C4(C2C(C(C(C4CC(O3)O)(C)O)OC)O)C)C)OC

Canonical_SMILES COC1=C[C@@H](C)[C@@H]2[C@@](C1=O)(C)[C@@H]1[C@H](O)[C@@H](OC)[C@@]([C@@H]3[C@]1([C@H](C2)O[C@@H](C3)O)C)(C)O

InChI 1/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3

InChI_3D 1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11-,13+,14+,15+,16+,17+,19-,20+,21+,22+/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,1,4,5,6,7,2,8,10,13,11,9,3,12,14,15,16,26,25,23,27,28,29,24/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4s6;s5;;s4;s9;s11;s5;s3s7s9;s8s9s10;s8s12;s6;s14;s15;s16;;;d3;s10s13;s11;s13;s16;s2s21;s12s22;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;/rC:;.0014,1.0126,0;.8727,1.5179,0;2.6248,-.4979,0;5.2458,1.0402,0;.8749,-.5054,0;1.7493,.005,0;4.3547,1.5371,0;2.6179,1.524,0;3.4985,.0102,0;2.604,2.5267,0;3.473,3.0368,0;5.2552,.0208,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3484,2.5419,0;.2332,-1.2724,0;.8836,.515,0;3.4842,2.0293,0;4.9336,4.1912,0;-.865,2.5124,0;2.1755,4.5588,0;.8697,2.5179,0;4.3788,-.4915,0;1.6213,2.3416,0;6.9761,.3384,0;6.074,2.2504,0;-.8648,1.5124,0;2.8242,3.7978,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;1.1975,-.8874,0;2.1819,.2557,0;4.3607,1.0371,0;2.6212,1.024,0;3.9302,.2625,0;2.4286,2.9949,0;3.7912,3.4225,0;5.4293,-.4479,0;.6167,-1.5932,0;-.1503,-.9515,0;-.0876,-1.6558,0;1.1347,.0826,0;.6325,.9473,0;.4512,.2639,0;3.9841,2.0338,0;2.9842,2.0247,0;3.4796,2.5292,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;1.795,4.2344,0;1.8511,4.9393,0;2.556,4.8832,0;1.2954,2.7209,0;7.3006,-.0421,0;6.3926,2.6358,0;

Duplicates ChEBI7567_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7567_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7567_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7567_s0.sdf

Formula	C₂₂H₃₄O₇
MW	410.51
InChIKey	POGHHDUAPIJTLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.2482
PSA	105.45
MR	105.396
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.38637
PM7_Total_Energy_ev	-5227.61267
PM7_Electronic_Energy_ev	-51747.13404
PM7_Dipole_Debye	6.17865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	363.57
PM7_COSMO_Volue_cubic_ang	485.7
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.6040873126041086
OPENEYE_Name	(1~{R},2~{S},6~{S},7~{R},9~{S},11~{S},13~{S},14~{S},15~{R},16~{S},17~{S})-11,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-4-en-3-one
SMILES	C1=C(C(=O)C2(C(C1C)CC3C4(C2C(C(C(C4CC(O3)O)(C)O)OC)O)C)C)OC
Canonical_SMILES	COC1=C[C@@H](C)[C@@H]2[C@@](C1=O)(C)[C@@H]1[C@H](O)[C@@H](OC)[C@@]([C@@H]3[C@]1([C@H](C2)O[C@@H](C3)O)C)(C)O
InChI	1/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3
InChI_3D	1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11-,13+,14+,15+,16+,17+,19-,20+,21+,22+/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,1,4,5,6,7,2,8,10,13,11,9,3,12,14,15,16,26,25,23,27,28,29,24/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4s6;s5;;s4;s9;s11;s5;s3s7s9;s8s9s10;s8s12;s6;s14;s15;s16;;;d3;s10s13;s11;s13;s16;s2s21;s12s22;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;/rC:;.0014,1.0126,0;.8727,1.5179,0;2.6248,-.4979,0;5.2458,1.0402,0;.8749,-.5054,0;1.7493,.005,0;4.3547,1.5371,0;2.6179,1.524,0;3.4985,.0102,0;2.604,2.5267,0;3.473,3.0368,0;5.2552,.0208,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3484,2.5419,0;.2332,-1.2724,0;.8836,.515,0;3.4842,2.0293,0;4.9336,4.1912,0;-.865,2.5124,0;2.1755,4.5588,0;.8697,2.5179,0;4.3788,-.4915,0;1.6213,2.3416,0;6.9761,.3384,0;6.074,2.2504,0;-.8648,1.5124,0;2.8242,3.7978,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;1.1975,-.8874,0;2.1819,.2557,0;4.3607,1.0371,0;2.6212,1.024,0;3.9302,.2625,0;2.4286,2.9949,0;3.7912,3.4225,0;5.4293,-.4479,0;.6167,-1.5932,0;-.1503,-.9515,0;-.0876,-1.6558,0;1.1347,.0826,0;.6325,.9473,0;.4512,.2639,0;3.9841,2.0338,0;2.9842,2.0247,0;3.4796,2.5292,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;1.795,4.2344,0;1.8511,4.9393,0;2.556,4.8832,0;1.2954,2.7209,0;7.3006,-.0421,0;6.3926,2.6358,0;
Duplicates	ChEBI7567_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7567_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7567_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7567_s0.sdf