CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185968_s0 (100543)

Formula C₃₃H₅₀O₁₀

MW 606.75

InChIKey VAIBGAONSFVVKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 93

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.71

logP 3.9463

PSA 164.5

MR 163.864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.06249

PM7_Total_Energy_ev -7682.00835

PM7_Electronic_Energy_ev -90115.27127

PM7_Dipole_Debye 6.44264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.925

PM7_COSMO_Area_square_ang 538.85

PM7_COSMO_Volue_cubic_ang 799.85

PM7_Electron_Affinity_ev 1.925

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -5.782

PM7_Electronigativity_ev 5.782

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 4.333876588021779

OPENEYE_Name [(1~{S},2~{S},3~{R},6~{S},7~{S},10~{S},12~{S},15~{E})-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-octadeca-15,17-dienyl] (3~{R})-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate

SMILES C1(=C(C(=O)OC1=O)C(CC(=O)OC(C)C(C)C(CC(=O)C(C)C(CCC(C)CC(C)CC(=O)C=C(C=C)CC)O)O)O)C

Canonical_SMILES CC/C(=CC(=O)C[C@H](C[C@H](CC[C@@H]([C@@H](C(=O)C[C@H]([C@@H]([C@@H](OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O)C)C)O)C)O)C)C)/C=C

InChI 1/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3

InChI_3D 1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19-,20+,21-,23-,26-,27+,29+/m0/s1

AuxInfo 1/0/N:5,13,16,15,17,14,12,18,6,19,23,24,25,20,7,21,22,29,28,30,27,1,31,8,9,33,32,10,26,11,2,3,4,36,42,41,37,40,38,34,35,43,39/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s6w7;s7;;;s1;;;;;;;s8s13;s9;s10;s11;;s23;;s2s22;s10s14;s15s20s25;s16s23s25;s17;s18s30;s21s30;s24s27;d3;d4;d9;d10;d11;s3s4;s26;s32;s33;s11s31;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s41;s42;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;18.4201,1.3429,0;17.4254,1.2396,0;15.844,1.946,0;16.8386,2.0493,0;15.4361,1.0329,0;7.5823,-.7883,0;2.7619,-2.4292,0;-.5888,-.8082,0;17.6543,3.8754,0;6.4843,.103,0;13.3435,1.8209,0;11.5609,-.375,0;5.7399,-3.3585,0;3.5337,-3.7224,0;17.2465,2.9624,0;14.4415,.9296,0;6.7726,-1.3751,0;2.1751,-1.6195,0;10.4629,.5163,0;9.4683,.413,0;12.4522,.7229,0;1.5883,-.8097,0;7.479,.2063,0;13.4468,.8263,0;11.4575,.6196,0;5.1531,-2.5488,0;4.3434,-3.1356,0;5.9628,-1.962,0;8.4736,.3096,0;-1.2577,1.2604,0;2.2648,1.2595,0;16.0229,.2232,0;8.4953,-1.1962,0;2.3541,-3.3422,0;.5008,1.5426,0;2.398,-.2229,0;6.5496,-2.7717,0;8.3703,1.3043,0;3.7566,-2.3258,0;18.7135,.9381,0;18.624,1.7994,0;17.2215,.7831,0;15.5506,2.3508,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;17.1978,4.0793,0;18.1108,3.6715,0;17.8582,4.3319,0;6.536,-.3943,0;5.987,.0513,0;6.4326,.6003,0;12.8462,1.7693,0;13.8408,1.8726,0;13.2918,2.3182,0;12.0582,-.3234,0;11.0635,-.4267,0;11.6125,-.8724,0;6.1448,-3.0651,0;5.3351,-3.6519,0;6.0333,-3.7634,0;3.2403,-3.3175,0;3.8271,-4.1272,0;3.1288,-4.0158,0;16.7899,3.1663,0;17.703,2.7584,0;14.3898,1.4269,0;14.4931,.4323,0;7.066,-1.78,0;6.4792,-.9703,0;1.7703,-1.9129,0;2.58,-1.326,0;10.5146,.019,0;10.4112,1.0136,0;9.4166,.9103,0;9.5199,-.0844,0;12.5039,.2256,0;12.4005,1.2203,0;1.1834,-1.1031,0;7.4273,.7036,0;13.4985,.329,0;11.4059,1.1169,0;4.8597,-2.1439,0;4.6368,-3.5404,0;5.6694,-1.5571,0;8.5253,-.1877,0;2.3464,.2744,0;7.047,-2.72,0;8.7751,1.5977,0;

Duplicates ChEBI185968_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185968_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185968_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185968_s0.sdf

Formula	C₃₃H₅₀O₁₀
MW	606.75
InChIKey	VAIBGAONSFVVKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	93
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.71
logP	3.9463
PSA	164.5
MR	163.864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.06249
PM7_Total_Energy_ev	-7682.00835
PM7_Electronic_Energy_ev	-90115.27127
PM7_Dipole_Debye	6.44264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.925
PM7_COSMO_Area_square_ang	538.85
PM7_COSMO_Volue_cubic_ang	799.85
PM7_Electron_Affinity_ev	1.925
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-5.782
PM7_Electronigativity_ev	5.782
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	4.333876588021779
OPENEYE_Name	[(1~{S},2~{S},3~{R},6~{S},7~{S},10~{S},12~{S},15~{E})-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-octadeca-15,17-dienyl] (3~{R})-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate
SMILES	C1(=C(C(=O)OC1=O)C(CC(=O)OC(C)C(C)C(CC(=O)C(C)C(CCC(C)CC(C)CC(=O)C=C(C=C)CC)O)O)O)C
Canonical_SMILES	CC/C(=CC(=O)C[C@H](C[C@H](CC[C@@H]([C@@H](C(=O)C[C@H]([C@@H]([C@@H](OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O)C)C)O)C)O)C)C)/C=C
InChI	1/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3
InChI_3D	1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19-,20+,21-,23-,26-,27+,29+/m0/s1
AuxInfo	1/0/N:5,13,16,15,17,14,12,18,6,19,23,24,25,20,7,21,22,29,28,30,27,1,31,8,9,33,32,10,26,11,2,3,4,36,42,41,37,40,38,34,35,43,39/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s6w7;s7;;;s1;;;;;;;s8s13;s9;s10;s11;;s23;;s2s22;s10s14;s15s20s25;s16s23s25;s17;s18s30;s21s30;s24s27;d3;d4;d9;d10;d11;s3s4;s26;s32;s33;s11s31;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s41;s42;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;18.4201,1.3429,0;17.4254,1.2396,0;15.844,1.946,0;16.8386,2.0493,0;15.4361,1.0329,0;7.5823,-.7883,0;2.7619,-2.4292,0;-.5888,-.8082,0;17.6543,3.8754,0;6.4843,.103,0;13.3435,1.8209,0;11.5609,-.375,0;5.7399,-3.3585,0;3.5337,-3.7224,0;17.2465,2.9624,0;14.4415,.9296,0;6.7726,-1.3751,0;2.1751,-1.6195,0;10.4629,.5163,0;9.4683,.413,0;12.4522,.7229,0;1.5883,-.8097,0;7.479,.2063,0;13.4468,.8263,0;11.4575,.6196,0;5.1531,-2.5488,0;4.3434,-3.1356,0;5.9628,-1.962,0;8.4736,.3096,0;-1.2577,1.2604,0;2.2648,1.2595,0;16.0229,.2232,0;8.4953,-1.1962,0;2.3541,-3.3422,0;.5008,1.5426,0;2.398,-.2229,0;6.5496,-2.7717,0;8.3703,1.3043,0;3.7566,-2.3258,0;18.7135,.9381,0;18.624,1.7994,0;17.2215,.7831,0;15.5506,2.3508,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;17.1978,4.0793,0;18.1108,3.6715,0;17.8582,4.3319,0;6.536,-.3943,0;5.987,.0513,0;6.4326,.6003,0;12.8462,1.7693,0;13.8408,1.8726,0;13.2918,2.3182,0;12.0582,-.3234,0;11.0635,-.4267,0;11.6125,-.8724,0;6.1448,-3.0651,0;5.3351,-3.6519,0;6.0333,-3.7634,0;3.2403,-3.3175,0;3.8271,-4.1272,0;3.1288,-4.0158,0;16.7899,3.1663,0;17.703,2.7584,0;14.3898,1.4269,0;14.4931,.4323,0;7.066,-1.78,0;6.4792,-.9703,0;1.7703,-1.9129,0;2.58,-1.326,0;10.5146,.019,0;10.4112,1.0136,0;9.4166,.9103,0;9.5199,-.0844,0;12.5039,.2256,0;12.4005,1.2203,0;1.1834,-1.1031,0;7.4273,.7036,0;13.4985,.329,0;11.4059,1.1169,0;4.8597,-2.1439,0;4.6368,-3.5404,0;5.6694,-1.5571,0;8.5253,-.1877,0;2.3464,.2744,0;7.047,-2.72,0;8.7751,1.5977,0;
Duplicates	ChEBI185968_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185968_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185968_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185968_s0.sdf