CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9876 (4520)

Formula C₂₇H₃₄O₁₁

MW 534.56

InChIKey VKCVPDRXEYKUOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.29

logP 0.1957

PSA 165.89

MR 128.528

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.09281

PM7_Total_Energy_ev -7023.44747

PM7_Electronic_Energy_ev -74504.13391

PM7_Dipole_Debye 7.24706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 452.09

PM7_COSMO_Volue_cubic_ang 606.47

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.615544944724697

OPENEYE_Name [(1~{S},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},12~{R},13~{S},17~{S},18~{S},19~{R})-8-acetoxy-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-12-yl] (~{E})-2-methylbut-2-enoate

SMILES C1=C(C2C(C3C45COC(C4C2(C(C1=O)O)C)(C(C(C5C(C(=O)O3)OC(=O)C)C)O)O)OC(=O)C(=CC)C)C

Canonical_SMILES C/C=C(/C(=O)O[C@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@@]42CO[C@]([C@@H]4[C@@]2([C@@H]1C(=CC(=O)[C@H]2O)C)C)([C@@H]([C@@H]3C)O)O)OC(=O)C)C

InChI 1/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3

InChI_3D 1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+/t12-,15-,16-,17-,18-,19-,20-,21-,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:23,24,22,26,25,27,5,1,9,6,2,15,8,3,10,13,17,12,18,11,16,7,4,14,20,19,21,31,28,35,34,30,29,36,33,38,37,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;;;s2;s3;s4;s12;;s13;;s10s16;s15;s9s13s14s16;s10s11s14;s14s18;s2;s5;s6;s8;s15;s20;d3;d4;d7;d8;s4s16;s9s21;s11;s18;s21;s7s17;s8s12;s1;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s34;s35;s36;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;-4.486,3.6817,0;-3.5463,4.0237,0;-2.7803,3.3809,0;.4309,7.446,0;1.6691,4.2072,0;0,1.7321,0;1.5,.866,0;.4708,5.0354,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;-.5,2.5981,0;2.7872,3.757,0;1,3.4641,0;1,1.7321,0;2.4781,2.806,0;-1.5,.866,0;-5.2521,4.3245,0;-3.3727,5.0085,0;.0563,8.3732,0;1.7434,5.4274,0;2.75,1.732,0;1.5,-.866,0;-1.1765,5.5707,0;-2.9539,2.3961,0;1.4211,7.3068,0;-.8164,3.8765,0;2.5827,3.8005,0;2.8406,-.2589,0;3.8646,5.1361,0;3.6491,1.5055,0;-1.8406,3.723,0;-.1848,6.658,0;-.25,-.433,0;-4.5728,3.1893,0;1.2646,4.5011,0;1.9191,4.6403,0;.25,2.1651,0;1.883,1.1874,0;.8948,5.3004,0;.9854,3.8167,0;1.7034,3.0548,0;2.5421,4.7651,0;-.5,3.4641,0;-.883,2.2767,0;3.2286,3.5223,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-4.9307,4.7075,0;-5.5734,3.9415,0;-5.6351,4.6459,0;-3.8651,5.0954,0;-2.8803,4.9217,0;-3.2858,5.5009,0;-.4073,8.1859,0;.5198,8.5605,0;-.131,8.8368,0;1.2798,5.2401,0;2.207,5.6147,0;1.5561,5.891,0;2.75,2.232,0;2.75,1.232,0;3.25,1.732,0;3.3104,-.0878,0;4.3597,5.0665,0;4.1382,1.6094,0;

Duplicates ChEBI9876

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9876.sdf

Formula	C₂₇H₃₄O₁₁
MW	534.56
InChIKey	VKCVPDRXEYKUOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.29
logP	0.1957
PSA	165.89
MR	128.528
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.09281
PM7_Total_Energy_ev	-7023.44747
PM7_Electronic_Energy_ev	-74504.13391
PM7_Dipole_Debye	7.24706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	452.09
PM7_COSMO_Volue_cubic_ang	606.47
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.615544944724697
OPENEYE_Name	[(1~{S},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},12~{R},13~{S},17~{S},18~{S},19~{R})-8-acetoxy-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-12-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1=C(C2C(C3C45COC(C4C2(C(C1=O)O)C)(C(C(C5C(C(=O)O3)OC(=O)C)C)O)O)OC(=O)C(=CC)C)C
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@@]42CO[C@]([C@@H]4[C@@]2([C@@H]1C(=CC(=O)[C@H]2O)C)C)([C@@H]([C@@H]3C)O)O)OC(=O)C)C
InChI	1/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3
InChI_3D	1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+/t12-,15-,16-,17-,18-,19-,20-,21-,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:23,24,22,26,25,27,5,1,9,6,2,15,8,3,10,13,17,12,18,11,16,7,4,14,20,19,21,31,28,35,34,30,29,36,33,38,37,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;;;s2;s3;s4;s12;;s13;;s10s16;s15;s9s13s14s16;s10s11s14;s14s18;s2;s5;s6;s8;s15;s20;d3;d4;d7;d8;s4s16;s9s21;s11;s18;s21;s7s17;s8s12;s1;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s34;s35;s36;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;-4.486,3.6817,0;-3.5463,4.0237,0;-2.7803,3.3809,0;.4309,7.446,0;1.6691,4.2072,0;0,1.7321,0;1.5,.866,0;.4708,5.0354,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;-.5,2.5981,0;2.7872,3.757,0;1,3.4641,0;1,1.7321,0;2.4781,2.806,0;-1.5,.866,0;-5.2521,4.3245,0;-3.3727,5.0085,0;.0563,8.3732,0;1.7434,5.4274,0;2.75,1.732,0;1.5,-.866,0;-1.1765,5.5707,0;-2.9539,2.3961,0;1.4211,7.3068,0;-.8164,3.8765,0;2.5827,3.8005,0;2.8406,-.2589,0;3.8646,5.1361,0;3.6491,1.5055,0;-1.8406,3.723,0;-.1848,6.658,0;-.25,-.433,0;-4.5728,3.1893,0;1.2646,4.5011,0;1.9191,4.6403,0;.25,2.1651,0;1.883,1.1874,0;.8948,5.3004,0;.9854,3.8167,0;1.7034,3.0548,0;2.5421,4.7651,0;-.5,3.4641,0;-.883,2.2767,0;3.2286,3.5223,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-4.9307,4.7075,0;-5.5734,3.9415,0;-5.6351,4.6459,0;-3.8651,5.0954,0;-2.8803,4.9217,0;-3.2858,5.5009,0;-.4073,8.1859,0;.5198,8.5605,0;-.131,8.8368,0;1.2798,5.2401,0;2.207,5.6147,0;1.5561,5.891,0;2.75,2.232,0;2.75,1.232,0;3.25,1.732,0;3.3104,-.0878,0;4.3597,5.0665,0;4.1382,1.6094,0;
Duplicates	ChEBI9876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9876.sdf