CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28366 (8180)

Formula C₃₅H₅₂O₈

MW 600.79

InChIKey QWYNFKKVBDGBLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 5.1388

PSA 130.36

MR 166.59

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.93022

PM7_Total_Energy_ev -7363.30905

PM7_Electronic_Energy_ev -82596.70474

PM7_Dipole_Debye 2.10727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 609.8

PM7_COSMO_Volue_cubic_ang 769.91

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.8182806634657354

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(~{E})-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] decanoate

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C(=CC)C)OC(=O)CCCCCCCCC)O)O)C

Canonical_SMILES CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O

InChI 1/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3

InChI_3D 1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1

AuxInfo 1/0/N:26,21,22,20,23,24,25,29,6,31,33,35,34,32,30,28,1,2,10,27,7,3,14,4,12,11,9,13,5,15,8,19,16,17,18,41,38,36,37,39,40,42,43/E:(6,7)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s7;;s4;s1;s2;s12;;s14;s5s10s11;s11s12s14;s13s15;s13s18;s3;s6;s7;s14;s19;s19;;s4;s9;s26;s28;s29;s30;s31;s32;s33s34;d5;d8;d9;s16;s17;s27;s8s15;s9s18;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;-1.0661,-4.2742,0;-.2455,-3.7027,0;.6597,-4.1276,0;1.3274,-4.8126,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.9814,-5.2707,0;-.3302,-2.7063,0;.2699,-.9434,0;5.0791,-2.2902,0;3.4723,-3.7353,0;.5206,-13.7764,0;3.9383,1.3404,0;1.2377,-5.8086,0;.6103,-12.7804,0;1.1481,-6.8046,0;.6999,-11.7844,0;1.0585,-7.8005,0;.7896,-10.7884,0;.9688,-8.7965,0;.8792,-9.7925,0;.5,2.5388,0;.7444,-5.124,0;.5097,-4.237,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;-1.5187,-4.0618,0;1.9698,1.7197,0;2.5908,1.6638,0;.7061,.4045,0;2.3712,-.4561,0;3.4209,-1.6214,0;.565,-1.9381,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.4832,-5.2283,0;-1.4796,-5.313,0;-.9391,-5.7689,0;.168,-2.664,0;-.8284,-2.7486,0;-.3725,-2.2081,0;.6244,-.5908,0;-.0827,-.589,0;-.0845,-1.2961,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;1.0186,-13.8212,0;.4758,-14.2744,0;.0226,-13.7316,0;3.6628,1.7577,0;4.2137,.9231,0;.7398,-5.7638,0;1.7357,-5.8534,0;.1123,-12.7356,0;1.1083,-12.8252,0;.6501,-6.7597,0;1.6461,-6.8494,0;.2019,-11.7396,0;1.1979,-11.8292,0;.5605,-7.7557,0;1.5565,-7.8453,0;.2916,-10.7436,0;1.2875,-10.8333,0;.4708,-8.7517,0;1.4668,-8.8413,0;.3812,-9.7477,0;1.3772,-9.8373,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;

Duplicates ChEBI28366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28366.sdf

Formula	C₃₅H₅₂O₈
MW	600.79
InChIKey	QWYNFKKVBDGBLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	5.1388
PSA	130.36
MR	166.59
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.93022
PM7_Total_Energy_ev	-7363.30905
PM7_Electronic_Energy_ev	-82596.70474
PM7_Dipole_Debye	2.10727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	609.8
PM7_COSMO_Volue_cubic_ang	769.91
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.8182806634657354
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(~{E})-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] decanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C(=CC)C)OC(=O)CCCCCCCCC)O)O)C
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O
InChI	1/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3
InChI_3D	1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
AuxInfo	1/0/N:26,21,22,20,23,24,25,29,6,31,33,35,34,32,30,28,1,2,10,27,7,3,14,4,12,11,9,13,5,15,8,19,16,17,18,41,38,36,37,39,40,42,43/E:(6,7)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s7;;s4;s1;s2;s12;;s14;s5s10s11;s11s12s14;s13s15;s13s18;s3;s6;s7;s14;s19;s19;;s4;s9;s26;s28;s29;s30;s31;s32;s33s34;d5;d8;d9;s16;s17;s27;s8s15;s9s18;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;-1.0661,-4.2742,0;-.2455,-3.7027,0;.6597,-4.1276,0;1.3274,-4.8126,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.9814,-5.2707,0;-.3302,-2.7063,0;.2699,-.9434,0;5.0791,-2.2902,0;3.4723,-3.7353,0;.5206,-13.7764,0;3.9383,1.3404,0;1.2377,-5.8086,0;.6103,-12.7804,0;1.1481,-6.8046,0;.6999,-11.7844,0;1.0585,-7.8005,0;.7896,-10.7884,0;.9688,-8.7965,0;.8792,-9.7925,0;.5,2.5388,0;.7444,-5.124,0;.5097,-4.237,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;-1.5187,-4.0618,0;1.9698,1.7197,0;2.5908,1.6638,0;.7061,.4045,0;2.3712,-.4561,0;3.4209,-1.6214,0;.565,-1.9381,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.4832,-5.2283,0;-1.4796,-5.313,0;-.9391,-5.7689,0;.168,-2.664,0;-.8284,-2.7486,0;-.3725,-2.2081,0;.6244,-.5908,0;-.0827,-.589,0;-.0845,-1.2961,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;1.0186,-13.8212,0;.4758,-14.2744,0;.0226,-13.7316,0;3.6628,1.7577,0;4.2137,.9231,0;.7398,-5.7638,0;1.7357,-5.8534,0;.1123,-12.7356,0;1.1083,-12.8252,0;.6501,-6.7597,0;1.6461,-6.8494,0;.2019,-11.7396,0;1.1979,-11.8292,0;.5605,-7.7557,0;1.5565,-7.8453,0;.2916,-10.7436,0;1.2875,-10.8333,0;.4708,-8.7517,0;1.4668,-8.8413,0;.3812,-9.7477,0;1.3772,-9.8373,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;
Duplicates	ChEBI28366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28366.sdf