CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9456 (4313)

Formula C₃₀H₄₀O₈

MW 528.64

InChIKey CZCPFHFUOUQBDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 11

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 2.8689

PSA 117.98

MR 139.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.62663

PM7_Total_Energy_ev -6584.66714

PM7_Electronic_Energy_ev -69171.14763

PM7_Dipole_Debye 1.36559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 515.87

PM7_COSMO_Volue_cubic_ang 631.28

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.7274465291345824

OPENEYE_Name (1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1~{E},3~{E})-nona-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one

SMILES C1=C(C(=O)C2(C1C34C(C5C(CC3C)(OC(O5)(O4)C=CC=CCCCCC)C(=C)C)C6C(C2O)(O6)CO)O)C

Canonical_SMILES CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C

InChI 1/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3

InChI_3D 1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:25,4,23,22,24,28,30,29,26,8,6,5,7,1,10,27,9,2,13,11,12,3,14,15,16,19,21,18,17,20,38,31,36,37,33,32,34,35/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;w5;w6;d4;;s1;;s10;s12;s12;;s3s11s16;s7;s9s10s14;s11s12s13;s15s16;s2;s9;s13;;s8;s21;s25;s26;s28s29;d3;s14s18;s15s21;s18s19;s18s20;s16;s17;s27;s1;s4;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;/rC:;-.309,-.9511,0;.5,-1.5388,0;.5395,4.1927,0;4.6658,4.6978,0;4.5762,5.6938,0;3.8481,4.1222,0;5.3939,6.2694,0;1.5394,4.1778,0;1.3956,2.5597,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;3.2379,.2014,0;2.2453,-1.3024,0;1.309,-.9511,0;3.9378,3.1262,0;2.3916,2.6493,0;1.5509,.8346,0;3.1037,-.7895,0;-1.2601,-1.2601,0;2.0523,5.0362,0;-.4607,2.6525,0;1.3204,6.9068,0;5.3043,7.2654,0;3.8865,-2.3547,0;2.3164,6.9965,0;4.3083,7.1757,0;3.3123,7.0861,0;.5,-2.5388,0;3.9228,2.1263,0;4.029,-.4103,0;2.9914,3.4494,0;4.8112,3.6132,0;1.6944,-2.137,0;2.0318,-.26,0;4.3338,-3.2491,0;-.2939,.4045,0;.296,4.6294,0;.283,3.7635,0;5.1195,4.4876,0;4.1225,5.904,0;3.3944,4.3324,0;5.8476,6.0592,0;.9124,2.6879,0;1.438,3.0579,0;.7631,.4403,0;2.3712,.4561,0;.6226,1.2979,0;2.4692,1.7868,0;3.5725,.573,0;2.5908,-1.6638,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.4815,4.7798,0;1.6231,5.2927,0;2.3087,5.4654,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;1.2756,7.4048,0;1.3652,6.4088,0;.8224,6.862,0;5.2595,7.7634,0;5.8023,7.3102,0;4.3337,-2.131,0;3.4393,-2.5783,0;2.2715,7.4944,0;2.3612,6.4985,0;4.2635,7.6737,0;4.3531,6.6777,0;3.3572,6.5881,0;3.2675,7.5841,0;1.918,-2.5842,0;2.5117,-.4002,0;4.8329,-3.279,0;

Duplicates ChEBI9456

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9456.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9456.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9456.sdf

Formula	C₃₀H₄₀O₈
MW	528.64
InChIKey	CZCPFHFUOUQBDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	11
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	2.8689
PSA	117.98
MR	139.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.62663
PM7_Total_Energy_ev	-6584.66714
PM7_Electronic_Energy_ev	-69171.14763
PM7_Dipole_Debye	1.36559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	515.87
PM7_COSMO_Volue_cubic_ang	631.28
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.7274465291345824
OPENEYE_Name	(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1~{E},3~{E})-nona-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one
SMILES	C1=C(C(=O)C2(C1C34C(C5C(CC3C)(OC(O5)(O4)C=CC=CCCCCC)C(=C)C)C6C(C2O)(O6)CO)O)C
Canonical_SMILES	CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C
InChI	1/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3
InChI_3D	1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:25,4,23,22,24,28,30,29,26,8,6,5,7,1,10,27,9,2,13,11,12,3,14,15,16,19,21,18,17,20,38,31,36,37,33,32,34,35/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;w5;w6;d4;;s1;;s10;s12;s12;;s3s11s16;s7;s9s10s14;s11s12s13;s15s16;s2;s9;s13;;s8;s21;s25;s26;s28s29;d3;s14s18;s15s21;s18s19;s18s20;s16;s17;s27;s1;s4;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;/rC:;-.309,-.9511,0;.5,-1.5388,0;.5395,4.1927,0;4.6658,4.6978,0;4.5762,5.6938,0;3.8481,4.1222,0;5.3939,6.2694,0;1.5394,4.1778,0;1.3956,2.5597,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;3.2379,.2014,0;2.2453,-1.3024,0;1.309,-.9511,0;3.9378,3.1262,0;2.3916,2.6493,0;1.5509,.8346,0;3.1037,-.7895,0;-1.2601,-1.2601,0;2.0523,5.0362,0;-.4607,2.6525,0;1.3204,6.9068,0;5.3043,7.2654,0;3.8865,-2.3547,0;2.3164,6.9965,0;4.3083,7.1757,0;3.3123,7.0861,0;.5,-2.5388,0;3.9228,2.1263,0;4.029,-.4103,0;2.9914,3.4494,0;4.8112,3.6132,0;1.6944,-2.137,0;2.0318,-.26,0;4.3338,-3.2491,0;-.2939,.4045,0;.296,4.6294,0;.283,3.7635,0;5.1195,4.4876,0;4.1225,5.904,0;3.3944,4.3324,0;5.8476,6.0592,0;.9124,2.6879,0;1.438,3.0579,0;.7631,.4403,0;2.3712,.4561,0;.6226,1.2979,0;2.4692,1.7868,0;3.5725,.573,0;2.5908,-1.6638,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.4815,4.7798,0;1.6231,5.2927,0;2.3087,5.4654,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;1.2756,7.4048,0;1.3652,6.4088,0;.8224,6.862,0;5.2595,7.7634,0;5.8023,7.3102,0;4.3337,-2.131,0;3.4393,-2.5783,0;2.2715,7.4944,0;2.3612,6.4985,0;4.2635,7.6737,0;4.3531,6.6777,0;3.3572,6.5881,0;3.2675,7.5841,0;1.918,-2.5842,0;2.5117,-.4002,0;4.8329,-3.279,0;
Duplicates	ChEBI9456
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9456.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9456.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9456.sdf