CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17598 (6492)

Formula C₂₈H₄₀O₈

MW 504.62

InChIKey BQJRUJTZSGYBEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 3

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 0.77

logP 2.6321

PSA 130.36

MR 133.415

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.88933

PM7_Total_Energy_ev -6341.39554

PM7_Electronic_Energy_ev -66662.18287

PM7_Dipole_Debye 3.30852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 490.87

PM7_COSMO_Volue_cubic_ang 619.77

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 2.544568783638321

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

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

Canonical_SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO

InChI 1/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3

InChI_3D 1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1

AuxInfo 1/0/N:22,23,18,19,20,21,27,28,25,26,1,2,8,24,3,12,4,10,9,6,7,11,5,13,17,14,15,16,34,30,31,29,32,33,35,36/E:(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;s1;s2;s10;;s12;s5s8s9;s9s10s12;s11s13;s11s16;s3;s12;s17;s17;;;s4;s6;s7;s22s25;s23s26;d5;d6;d7;s14;s15;s24;s6s13;s7s16;s1;s2;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;.7232,-4.8749,0;2.5469,-.9242,0;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;-.4607,-2.6525,0;4.3542,-2.4825,0;3.4723,-3.7353,0;.9772,-7.8641,0;5.5348,-1.1931,0;3.9383,1.3404,0;.8079,-5.8713,0;3.5428,-1.0139,0;.8926,-6.8677,0;4.5388,-1.1035,0;.5,2.5388,0;-.182,-4.45,0;2.1265,-.0169,0;.358,.642,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.5438,-4.3034,0;1.9713,-1.7419,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.1774,-2.2852,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.226,-1.9992,0;4.4824,-2.9658,0;4.8374,-2.3543,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;.479,-7.9065,0;1.4755,-7.8218,0;1.0196,-8.3623,0;5.5796,-.6951,0;5.49,-1.6911,0;6.0328,-1.2379,0;3.6628,1.7577,0;4.2137,.9231,0;.3097,-5.9136,0;1.3061,-5.829,0;3.5877,-.5159,0;3.498,-1.5118,0;1.3908,-6.8254,0;.3944,-6.9101,0;4.494,-1.6015,0;4.5836,-.6055,0;-.0136,.9766,0;1.6834,-2.1508,0;4.7429,2.3904,0;

Duplicates ChEBI17598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17598.sdf

Formula	C₂₈H₄₀O₈
MW	504.62
InChIKey	BQJRUJTZSGYBEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	3
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	0.77
logP	2.6321
PSA	130.36
MR	133.415
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.88933
PM7_Total_Energy_ev	-6341.39554
PM7_Electronic_Energy_ev	-66662.18287
PM7_Dipole_Debye	3.30852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	490.87
PM7_COSMO_Volue_cubic_ang	619.77
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	2.544568783638321
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] butanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)CCC)OC(=O)CCC)O)O)C
Canonical_SMILES	CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
InChI	1/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3
InChI_3D	1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
AuxInfo	1/0/N:22,23,18,19,20,21,27,28,25,26,1,2,8,24,3,12,4,10,9,6,7,11,5,13,17,14,15,16,34,30,31,29,32,33,35,36/E:(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;s1;s2;s10;;s12;s5s8s9;s9s10s12;s11s13;s11s16;s3;s12;s17;s17;;;s4;s6;s7;s22s25;s23s26;d5;d6;d7;s14;s15;s24;s6s13;s7s16;s1;s2;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;.7232,-4.8749,0;2.5469,-.9242,0;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;-.4607,-2.6525,0;4.3542,-2.4825,0;3.4723,-3.7353,0;.9772,-7.8641,0;5.5348,-1.1931,0;3.9383,1.3404,0;.8079,-5.8713,0;3.5428,-1.0139,0;.8926,-6.8677,0;4.5388,-1.1035,0;.5,2.5388,0;-.182,-4.45,0;2.1265,-.0169,0;.358,.642,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.5438,-4.3034,0;1.9713,-1.7419,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.1774,-2.2852,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.226,-1.9992,0;4.4824,-2.9658,0;4.8374,-2.3543,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;.479,-7.9065,0;1.4755,-7.8218,0;1.0196,-8.3623,0;5.5796,-.6951,0;5.49,-1.6911,0;6.0328,-1.2379,0;3.6628,1.7577,0;4.2137,.9231,0;.3097,-5.9136,0;1.3061,-5.829,0;3.5877,-.5159,0;3.498,-1.5118,0;1.3908,-6.8254,0;.3944,-6.9101,0;4.494,-1.6015,0;4.5836,-.6055,0;-.0136,.9766,0;1.6834,-2.1508,0;4.7429,2.3904,0;
Duplicates	ChEBI17598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17598.sdf