CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8691_t0 (3903)

Formula C₂₇H₃₆O₁₁

MW 536.57

InChIKey FXMIXHYJCNZLFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

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 -0.18

logP 0.2146

PSA 165.89

MR 129.04

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.09531

PM7_Total_Energy_ev -7043.88117

PM7_Electronic_Energy_ev -74498.33817

PM7_Dipole_Debye 5.26974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 448.59

PM7_COSMO_Volue_cubic_ang 604.39

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 3.033877471383975

OPENEYE_Name [(1~{R},2~{S},3~{R},6~{R},8~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-3-yl] (2~{R})-2-acetoxy-2-methyl-butanoate

SMILES C1=C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C(C)(CC)OC(=O)C)(C(C(C5C2(C(C1=O)O)C)O)O)C)C

Canonical_SMILES CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)(OC(=O)C)C

InChI 1/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3

InChI_3D 1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:24,20,21,25,22,23,26,1,7,8,2,5,9,3,14,15,11,13,12,10,16,4,6,27,18,19,17,30,28,35,34,36,29,31,33,32,37,38/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2s7;s3;s4;s11;;s7;s13;s15;s8s12s13s14;s9s10s13;s12s16;s2;s5;s18;s19;;;s24;s6s25s26;d3;d4;d5;d6;s4s14;s8s19;s10;s15;s16;s6s11;s5s27;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s34;s35;s36;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;.3054,-9.1354,0;1.5924,-6.8237,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;.7798,-.9417,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;1,-3.4641,0;.4708,-1.8928,0;2.4781,-4.1222,0;-1.5,-.866,0;.1318,-10.1202,0;-.1984,-1.1496,0;3.1473,-4.8654,0;3.3884,-8.1559,0;.4339,-7.6349,0;2.4036,-7.9822,0;1.4187,-7.8086,0;.4197,.7525,0;-.5,-6.0622,0;-.4606,-8.4926,0;2.5321,-6.4817,0;-.5,-4.3301,0;2.5827,-3.1277,0;1.8572,.4373,0;1.7434,-1.5008,0;3.8646,-1.7921,0;.8264,-6.181,0;1.2451,-8.7934,0;-.25,.433,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;1.2212,-1.1765,0;1.4698,-5.3672,0;1.7939,-4.7346,0;.9854,-3.1115,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.3606,-10.0334,0;.6242,-10.207,0;.0449,-10.6126,0;-.5699,-1.4842,0;.1732,-.8151,0;-.5329,-.7781,0;3.5189,-4.5308,0;2.7757,-5.1999,0;3.4818,-5.2369,0;3.3015,-8.6483,0;3.8808,-8.2427,0;3.4752,-7.6634,0;.5208,-7.1425,0;.3471,-8.1273,0;-.0585,-7.5481,0;2.4904,-7.4898,0;2.3167,-8.4746,0;2.3523,.3677,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI8691_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8691_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8691_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8691_t0.sdf

Formula	C₂₇H₃₆O₁₁
MW	536.57
InChIKey	FXMIXHYJCNZLFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
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	-0.18
logP	0.2146
PSA	165.89
MR	129.04
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.09531
PM7_Total_Energy_ev	-7043.88117
PM7_Electronic_Energy_ev	-74498.33817
PM7_Dipole_Debye	5.26974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	448.59
PM7_COSMO_Volue_cubic_ang	604.39
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	3.033877471383975
OPENEYE_Name	[(1~{R},2~{S},3~{R},6~{R},8~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-3-yl] (2~{R})-2-acetoxy-2-methyl-butanoate
SMILES	C1=C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C(C)(CC)OC(=O)C)(C(C(C5C2(C(C1=O)O)C)O)O)C)C
Canonical_SMILES	CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)(OC(=O)C)C
InChI	1/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3
InChI_3D	1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:24,20,21,25,22,23,26,1,7,8,2,5,9,3,14,15,11,13,12,10,16,4,6,27,18,19,17,30,28,35,34,36,29,31,33,32,37,38/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2s7;s3;s4;s11;;s7;s13;s15;s8s12s13s14;s9s10s13;s12s16;s2;s5;s18;s19;;;s24;s6s25s26;d3;d4;d5;d6;s4s14;s8s19;s10;s15;s16;s6s11;s5s27;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s34;s35;s36;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;.3054,-9.1354,0;1.5924,-6.8237,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;.7798,-.9417,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;1,-3.4641,0;.4708,-1.8928,0;2.4781,-4.1222,0;-1.5,-.866,0;.1318,-10.1202,0;-.1984,-1.1496,0;3.1473,-4.8654,0;3.3884,-8.1559,0;.4339,-7.6349,0;2.4036,-7.9822,0;1.4187,-7.8086,0;.4197,.7525,0;-.5,-6.0622,0;-.4606,-8.4926,0;2.5321,-6.4817,0;-.5,-4.3301,0;2.5827,-3.1277,0;1.8572,.4373,0;1.7434,-1.5008,0;3.8646,-1.7921,0;.8264,-6.181,0;1.2451,-8.7934,0;-.25,.433,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;1.2212,-1.1765,0;1.4698,-5.3672,0;1.7939,-4.7346,0;.9854,-3.1115,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.3606,-10.0334,0;.6242,-10.207,0;.0449,-10.6126,0;-.5699,-1.4842,0;.1732,-.8151,0;-.5329,-.7781,0;3.5189,-4.5308,0;2.7757,-5.1999,0;3.4818,-5.2369,0;3.3015,-8.6483,0;3.8808,-8.2427,0;3.4752,-7.6634,0;.5208,-7.1425,0;.3471,-8.1273,0;-.0585,-7.5481,0;2.4904,-7.4898,0;2.3167,-8.4746,0;2.3523,.3677,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI8691_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8691_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8691_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8691_t0.sdf