CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2878 (879)

Formula C₂₉H₄₂O₁₀

MW 550.64

InChIKey BEDAFJYDKDOALK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 15

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.44

logP 0.5582

PSA 158.44

MR 136.15

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.60318

PM7_Total_Energy_ev -7081.53815

PM7_Electronic_Energy_ev -72901.07403

PM7_Dipole_Debye 11.49477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 496.61

PM7_COSMO_Volue_cubic_ang 640.59

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 10.02

PM7_Global_Hardness_ev 5.01

PM7_Global_Softness_ev 0.1996007984031936

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.2525

PM7_Electrophilicity_ev 2.5714347305389222

OPENEYE_Name 3-[(1~{R},3~{S},5~{R},7~{S},10~{S},11~{R},13~{R},14~{S},15~{R},18~{R})-13,18-dihydroxy-10,14-dimethyl-7-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(C(CC4C35C(O5)CC6C4(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)O)C)O

Canonical_SMILES O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O

InChI 1/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3

InChI_3D 1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:27,28,29,6,5,7,8,1,10,9,11,4,21,2,13,16,12,14,17,15,3,19,18,20,22,23,24,26,25,34,30,36,35,37,38,31,33,39,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;;;s2s5;s9s10;s11;s9;s6s10;s11;;s18;s18;s19;s20;s7s13s14;s12s17;s14s15;s8s24s25;s21;s23;s24;d3;s3s4;s15s25;s21s22;s17;s18;s19;s20;s26;s16s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;/rC:8.5303,9.097,0;8.4229,8.1013,0;9.5095,9.2997,0;9.3358,7.6892,0;6.5008,8.1474,0;2.6823,3.5797,0;3.5503,4.0763,0;5.5058,8.0468,0;2.6941,6.5797,0;1.8221,5.0831,0;5.2862,5.0695,0;6.9039,7.2323,0;2.6901,5.5797,0;4.4222,5.5729,0;3.5621,7.0763,0;1.8182,4.0831,0;6.1542,5.5661,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5542,5.0763,0;6.1581,6.5661,0;4.4261,6.5729,0;5.2941,7.0695,0;-1.4725,3.1448,0;2.6862,4.5797,0;5.2902,6.0695,0;9.9183,10.2123,0;10.0103,8.4337,0;4.43,7.5729,0;0,2.0104,0;7.1397,5.7359,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.2092,7.4726,0;1.2132,2.441,0;8.1601,9.4331,0;9.7392,7.3938,0;9.0838,7.2574,0;6.3987,8.6369,0;6.9769,8.3001,0;3.0022,3.1954,0;2.3594,3.198,0;4.043,4.1612,0;3.7194,3.6058,0;5.0088,8.101,0;5.5078,8.5468,0;2.2013,6.4948,0;2.5249,7.0502,0;1.3294,4.9982,0;1.653,5.5536,0;5.6061,4.6852,0;4.9633,4.6877,0;7.1962,6.8266,0;3.1241,5.828,0;3.9901,5.8246,0;3.3138,7.5103,0;1.3262,4.1719,0;6.3234,5.0956,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.9345,4.1457,0;2.4379,5.0137,0;2.2522,4.3314,0;5.5385,5.6355,0;5.0419,6.5035,0;4.8562,5.8212,0;7.4596,5.3516,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.6126,7.1771,0;

Duplicates ChEBI2878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2878.sdf

Formula	C₂₉H₄₂O₁₀
MW	550.64
InChIKey	BEDAFJYDKDOALK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	15
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.44
logP	0.5582
PSA	158.44
MR	136.15
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.60318
PM7_Total_Energy_ev	-7081.53815
PM7_Electronic_Energy_ev	-72901.07403
PM7_Dipole_Debye	11.49477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	496.61
PM7_COSMO_Volue_cubic_ang	640.59
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	10.02
PM7_Global_Hardness_ev	5.01
PM7_Global_Softness_ev	0.1996007984031936
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.2525
PM7_Electrophilicity_ev	2.5714347305389222
OPENEYE_Name	3-[(1~{R},3~{S},5~{R},7~{S},10~{S},11~{R},13~{R},14~{S},15~{R},18~{R})-13,18-dihydroxy-10,14-dimethyl-7-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(CC4C35C(O5)CC6C4(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)O)C)O
Canonical_SMILES	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O
InChI	1/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3
InChI_3D	1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:27,28,29,6,5,7,8,1,10,9,11,4,21,2,13,16,12,14,17,15,3,19,18,20,22,23,24,26,25,34,30,36,35,37,38,31,33,39,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;;;s2s5;s9s10;s11;s9;s6s10;s11;;s18;s18;s19;s20;s7s13s14;s12s17;s14s15;s8s24s25;s21;s23;s24;d3;s3s4;s15s25;s21s22;s17;s18;s19;s20;s26;s16s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;/rC:8.5303,9.097,0;8.4229,8.1013,0;9.5095,9.2997,0;9.3358,7.6892,0;6.5008,8.1474,0;2.6823,3.5797,0;3.5503,4.0763,0;5.5058,8.0468,0;2.6941,6.5797,0;1.8221,5.0831,0;5.2862,5.0695,0;6.9039,7.2323,0;2.6901,5.5797,0;4.4222,5.5729,0;3.5621,7.0763,0;1.8182,4.0831,0;6.1542,5.5661,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5542,5.0763,0;6.1581,6.5661,0;4.4261,6.5729,0;5.2941,7.0695,0;-1.4725,3.1448,0;2.6862,4.5797,0;5.2902,6.0695,0;9.9183,10.2123,0;10.0103,8.4337,0;4.43,7.5729,0;0,2.0104,0;7.1397,5.7359,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.2092,7.4726,0;1.2132,2.441,0;8.1601,9.4331,0;9.7392,7.3938,0;9.0838,7.2574,0;6.3987,8.6369,0;6.9769,8.3001,0;3.0022,3.1954,0;2.3594,3.198,0;4.043,4.1612,0;3.7194,3.6058,0;5.0088,8.101,0;5.5078,8.5468,0;2.2013,6.4948,0;2.5249,7.0502,0;1.3294,4.9982,0;1.653,5.5536,0;5.6061,4.6852,0;4.9633,4.6877,0;7.1962,6.8266,0;3.1241,5.828,0;3.9901,5.8246,0;3.3138,7.5103,0;1.3262,4.1719,0;6.3234,5.0956,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.9345,4.1457,0;2.4379,5.0137,0;2.2522,4.3314,0;5.5385,5.6355,0;5.0419,6.5035,0;4.8562,5.8212,0;7.4596,5.3516,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.6126,7.1771,0;
Duplicates	ChEBI2878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2878.sdf