CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8203 (3662)

Formula C₂₃H₃₄O₇

MW 422.52

InChIKey XTAVFXFXCFHNNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.133

PSA 99.13

MR 108.716

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.85863

PM7_Total_Energy_ev -5351.99628

PM7_Electronic_Energy_ev -53472.02953

PM7_Dipole_Debye 4.43964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev 0.514

PM7_COSMO_Area_square_ang 375.95

PM7_COSMO_Volue_cubic_ang 512.04

PM7_Electron_Affinity_ev -0.514

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 10.413

PM7_Global_Hardness_ev 5.2065

PM7_Global_Softness_ev 0.19206760779794488

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.301625

PM7_Electrophilicity_ev 2.114621746854893

OPENEYE_Name [(1~{S},2~{S},4~{S},6~{R},7~{S},9~{R},13~{S},14~{R},15~{S},16~{S},17~{S})-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-16-yl] acetate

SMILES C1(=O)C(CC(C2C1(C3C(C(C(C4C3(C(C2)OC(=O)C4)C)C)OC)OC(=O)C)C)C)O

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

InChI 1/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3

InChI_3D 1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1

AuxInfo 1/0/N:19,20,18,22,21,23,5,6,4,11,12,3,9,8,7,13,2,15,14,10,1,17,16,26,28,25,24,30,29,27/rA:64cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s1s5;s4;s6;;s5s9;s8;s6;s10;s12s14;s1s9s10;s8s10s13;s3;s11;s12;s16;s17;;d1;d2;d3;s2s13;s7;s3s14;s15s23;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:.8727,1.5179,0;5.2552,.0208,0;.9696,3.1001,0;5.2458,1.0402,0;;2.6248,-.4979,0;.0014,1.0126,0;4.3547,1.5371,0;1.7493,.005,0;2.6179,1.524,0;.8749,-.5054,0;4.3484,2.5419,0;3.4985,.0102,0;2.604,2.5267,0;3.473,3.0368,0;1.7483,1.0172,0;3.4933,1.0293,0;-.0131,2.915,0;-.2481,-1.8476,0;4.9336,4.1912,0;.8836,.515,0;3.4842,2.0293,0;1.6889,5.1295,0;.8697,2.5179,0;6.1249,-.4729,0;1.3007,4.0437,0;4.3788,-.4915,0;-1.7221,.7092,0;1.6213,2.3416,0;2.3377,4.3685,0;5.4107,1.5122,0;5.7391,.9589,0;-.1713,-.4697,0;-.4923,.0873,0;2.9473,-.88,0;2.3044,-.8817,0;-.17,1.4823,0;4.3607,1.0371,0;2.1819,.2557,0;2.6212,1.024,0;1.1975,-.8874,0;4.8414,2.4586,0;3.9302,.2625,0;2.4286,2.9949,0;3.7912,3.4225,0;.0794,2.4236,0;-.1057,3.4064,0;-.5045,2.8225,0;-.6315,-1.5267,0;-.5689,-2.2311,0;.1354,-2.1684,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;.6325,.9473,0;.4512,.2639,0;1.1347,.0826,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;1.3084,4.8052,0;2.0694,5.4539,0;1.3645,5.51,0;-2.0434,1.0923,0;

Duplicates ChEBI8203

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8203.sdf

Formula	C₂₃H₃₄O₇
MW	422.52
InChIKey	XTAVFXFXCFHNNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.133
PSA	99.13
MR	108.716
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.85863
PM7_Total_Energy_ev	-5351.99628
PM7_Electronic_Energy_ev	-53472.02953
PM7_Dipole_Debye	4.43964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	0.514
PM7_COSMO_Area_square_ang	375.95
PM7_COSMO_Volue_cubic_ang	512.04
PM7_Electron_Affinity_ev	-0.514
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	10.413
PM7_Global_Hardness_ev	5.2065
PM7_Global_Softness_ev	0.19206760779794488
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.301625
PM7_Electrophilicity_ev	2.114621746854893
OPENEYE_Name	[(1~{S},2~{S},4~{S},6~{R},7~{S},9~{R},13~{S},14~{R},15~{S},16~{S},17~{S})-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-16-yl] acetate
SMILES	C1(=O)C(CC(C2C1(C3C(C(C(C4C3(C(C2)OC(=O)C4)C)C)OC)OC(=O)C)C)C)O
Canonical_SMILES	CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C
InChI	1/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3
InChI_3D	1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1
AuxInfo	1/0/N:19,20,18,22,21,23,5,6,4,11,12,3,9,8,7,13,2,15,14,10,1,17,16,26,28,25,24,30,29,27/rA:64cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s1s5;s4;s6;;s5s9;s8;s6;s10;s12s14;s1s9s10;s8s10s13;s3;s11;s12;s16;s17;;d1;d2;d3;s2s13;s7;s3s14;s15s23;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:.8727,1.5179,0;5.2552,.0208,0;.9696,3.1001,0;5.2458,1.0402,0;;2.6248,-.4979,0;.0014,1.0126,0;4.3547,1.5371,0;1.7493,.005,0;2.6179,1.524,0;.8749,-.5054,0;4.3484,2.5419,0;3.4985,.0102,0;2.604,2.5267,0;3.473,3.0368,0;1.7483,1.0172,0;3.4933,1.0293,0;-.0131,2.915,0;-.2481,-1.8476,0;4.9336,4.1912,0;.8836,.515,0;3.4842,2.0293,0;1.6889,5.1295,0;.8697,2.5179,0;6.1249,-.4729,0;1.3007,4.0437,0;4.3788,-.4915,0;-1.7221,.7092,0;1.6213,2.3416,0;2.3377,4.3685,0;5.4107,1.5122,0;5.7391,.9589,0;-.1713,-.4697,0;-.4923,.0873,0;2.9473,-.88,0;2.3044,-.8817,0;-.17,1.4823,0;4.3607,1.0371,0;2.1819,.2557,0;2.6212,1.024,0;1.1975,-.8874,0;4.8414,2.4586,0;3.9302,.2625,0;2.4286,2.9949,0;3.7912,3.4225,0;.0794,2.4236,0;-.1057,3.4064,0;-.5045,2.8225,0;-.6315,-1.5267,0;-.5689,-2.2311,0;.1354,-2.1684,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;.6325,.9473,0;.4512,.2639,0;1.1347,.0826,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;1.3084,4.8052,0;2.0694,5.4539,0;1.3645,5.51,0;-2.0434,1.0923,0;
Duplicates	ChEBI8203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8203.sdf