CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191414 (105229)

Formula C₂₆H₃₆O₁₁

MW 524.56

InChIKey DDEBJBVQDFATPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.13

logP -1.2428

PSA 183.21

MR 123.822

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.06844

PM7_Total_Energy_ev -6927.8833

PM7_Electronic_Energy_ev -71332.3572

PM7_Dipole_Debye 2.66904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 455.44

PM7_COSMO_Volue_cubic_ang 598.06

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 10.348

PM7_Global_Hardness_ev 5.174

PM7_Global_Softness_ev 0.1932740626207963

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.2935

PM7_Electrophilicity_ev 2.1093529184383457

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},2~{R},5~{S},8~{S},9~{S},10~{S},11~{S},17~{S})-5,17-dihydroxy-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

SMILES C1(=C)CC23CC1(CCC2C45CCC(C(C4C3C(=O)OC6C(C(C(C(O6)CO)O)O)O)(C(=O)OC5)C)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@H]2[C@H]3[C@]4([C@H]5[C@]62CC(=C)[C@](C6)(O)CC5)CC[C@@H]([C@@]3(C)C(=O)OC4)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3

InChI_3D 1S/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m1/s1

AuxInfo 1/0/N:3,25,6,7,9,8,5,26,10,11,1,19,13,15,12,17,16,18,14,4,20,2,22,24,23,21,36,31,33,32,34,28,27,35,29,30,37/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s6;s7;;;s4;s6;s12;s7;;s16;s16;s17;s18;s1s8s10;s2s14s15;s5s10s12s13;s9s11s13s14;s22;s19;d2;d4;s2s11;s19s20;s15;s16;s17;s18;s21;s26;s4s20;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;/rC:3.3184,6.5134,0;-1.5192,4.9834,0;4.246,6.1398,0;.5734,3.2096,0;2.4709,5.9826,0;1.2739,7.4456,0;1.8716,6.2093,0;2.1656,7.8983,0;.9745,6.6512,0;2.0778,7.5522,0;-.7538,6.5372,0;1.1784,4.8517,0;1.0719,6.4662,0;.2091,5.0974,0;1.9374,5.2115,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0755,7.4834,0;-.6221,4.5415,0;1.7042,6.6246,0;.1433,6.0953,0;-2.0768,3.5686,0;-2.5903,1.1954,0;-2.3504,4.4275,0;-.412,3.0398,0;-1.585,5.9812,0;0,2.0104,0;2.6429,3.61,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.844,8.1232,0;-3.5748,1.0198,0;1.2132,2.441,0;4.6397,6.448,0;4.3161,5.6447,0;2.1116,5.6349,0;2.7792,5.5889,0;1.1525,7.9306,0;.774,7.4351,0;2.3686,6.1551,0;2.0113,6.6894,0;2.4691,8.2957,0;1.8457,8.2826,0;1.27,7.0545,0;.6286,7.0122,0;2.1641,8.0446,0;1.5971,7.6895,0;-.4583,6.9405,0;-1.0997,6.8982,0;1.627,4.6308,0;.9491,5.9816,0;.294,4.6047,0;2.423,5.3305,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.3547,3.9843,0;-1.7988,3.153,0;-2.4924,3.2907,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.1399,3.5557,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.3132,7.9504,0;-3.7449,.5497,0;

Duplicates ChEBI191414

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191414.sdf

Formula	C₂₆H₃₆O₁₁
MW	524.56
InChIKey	DDEBJBVQDFATPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.13
logP	-1.2428
PSA	183.21
MR	123.822
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.06844
PM7_Total_Energy_ev	-6927.8833
PM7_Electronic_Energy_ev	-71332.3572
PM7_Dipole_Debye	2.66904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	455.44
PM7_COSMO_Volue_cubic_ang	598.06
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	10.348
PM7_Global_Hardness_ev	5.174
PM7_Global_Softness_ev	0.1932740626207963
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.2935
PM7_Electrophilicity_ev	2.1093529184383457
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},2~{R},5~{S},8~{S},9~{S},10~{S},11~{S},17~{S})-5,17-dihydroxy-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate
SMILES	C1(=C)CC23CC1(CCC2C45CCC(C(C4C3C(=O)OC6C(C(C(C(O6)CO)O)O)O)(C(=O)OC5)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@H]2[C@H]3[C@]4([C@H]5[C@]62CC(=C)[C@](C6)(O)CC5)CC[C@@H]([C@@]3(C)C(=O)OC4)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3
InChI_3D	1S/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m1/s1
AuxInfo	1/0/N:3,25,6,7,9,8,5,26,10,11,1,19,13,15,12,17,16,18,14,4,20,2,22,24,23,21,36,31,33,32,34,28,27,35,29,30,37/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s6;s7;;;s4;s6;s12;s7;;s16;s16;s17;s18;s1s8s10;s2s14s15;s5s10s12s13;s9s11s13s14;s22;s19;d2;d4;s2s11;s19s20;s15;s16;s17;s18;s21;s26;s4s20;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;/rC:3.3184,6.5134,0;-1.5192,4.9834,0;4.246,6.1398,0;.5734,3.2096,0;2.4709,5.9826,0;1.2739,7.4456,0;1.8716,6.2093,0;2.1656,7.8983,0;.9745,6.6512,0;2.0778,7.5522,0;-.7538,6.5372,0;1.1784,4.8517,0;1.0719,6.4662,0;.2091,5.0974,0;1.9374,5.2115,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0755,7.4834,0;-.6221,4.5415,0;1.7042,6.6246,0;.1433,6.0953,0;-2.0768,3.5686,0;-2.5903,1.1954,0;-2.3504,4.4275,0;-.412,3.0398,0;-1.585,5.9812,0;0,2.0104,0;2.6429,3.61,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.844,8.1232,0;-3.5748,1.0198,0;1.2132,2.441,0;4.6397,6.448,0;4.3161,5.6447,0;2.1116,5.6349,0;2.7792,5.5889,0;1.1525,7.9306,0;.774,7.4351,0;2.3686,6.1551,0;2.0113,6.6894,0;2.4691,8.2957,0;1.8457,8.2826,0;1.27,7.0545,0;.6286,7.0122,0;2.1641,8.0446,0;1.5971,7.6895,0;-.4583,6.9405,0;-1.0997,6.8982,0;1.627,4.6308,0;.9491,5.9816,0;.294,4.6047,0;2.423,5.3305,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.3547,3.9843,0;-1.7988,3.153,0;-2.4924,3.2907,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.1399,3.5557,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.3132,7.9504,0;-3.7449,.5497,0;
Duplicates	ChEBI191414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191414.sdf