CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6697 (2983)

Formula C₂₆H₃₆O₁₁

MW 524.56

InChIKey SJBDVPKAXKLGPV-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 11

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.76

logP -0.9547

PSA 190.28

MR 124.452

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.49199

PM7_Total_Energy_ev -6927.05173

PM7_Electronic_Energy_ev -70077.26103

PM7_Dipole_Debye 6.2225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 445.93

PM7_COSMO_Volue_cubic_ang 589.75

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.7308990899062326

OPENEYE_Name (1~{R},4~{S},12~{R},13~{S},14~{S},16~{S},17~{R},18~{R})-14,17,18-trihydroxy-12-methyl-17-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one

SMILES c1coc2c1C3CCC45CC(CC(C4C3(CC2=O)C)O)C(C5O)(COC6C(C(C(C(O6)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@]2(O)[C@@H]3C[C@@H]([C@@H]4[C@]([C@H]2O)(C3)CC[C@H]2[C@@]4(C)CC(=O)c3c2cco3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3

InChI_3D 1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1

AuxInfo 1/0/N:24,7,1,8,2,9,10,6,25,26,12,3,11,14,5,19,16,15,17,4,13,20,18,22,21,23,36,30,27,32,31,33,34,35,28,37,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;s7;;;s3s7;s9s10;;s9s13;;s15;s15;;s16;s17;s8s10s13s18;s6s11s13;s12s18;s22;s19;s23;d5;s2s4;s19s20;s14;s15;s16;s17;s18;s23;s25;s20s26;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/rC:-1.7655,9.5867,0;-2.627,10.0945,0;-1.9821,8.6105,0;-2.9776,8.5148,0;-3.3924,7.605,0;-2.8119,6.7907,0;-.4062,7.8919,0;.1744,7.0777,0;-1.0702,4.348,0;.34,5.3536,0;-1.4016,7.7963,0;-.0748,4.4437,0;-1.2359,6.0722,0;-1.6508,5.1623,0;;-.8675,.4975,0;.8675,.4975,0;.3053,7.0057,0;-.8675,1.5027,0;.8675,1.5027,0;-.2405,6.1678,0;-1.8165,6.8864,0;.6206,3.7251,0;-2.397,7.7006,0;-1.2132,2.441,0;1.5589,3.3794,0;-4.3878,7.5093,0;-3.3761,9.432,0;0,2.0104,0;-2.8776,3.9143,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8022,7.9123,0;1.5758,5.1914,0;-2.1516,2.0953,0;1.2132,2.441,0;-1.3069,9.786,0;-2.6749,10.5922,0;-2.6784,6.3089,0;-3.2632,6.5756,0;-.5397,8.3738,0;.0452,8.1071,0;.5249,7.4343,0;.5864,6.7944,0;-.9367,3.8662,0;-1.5216,4.1329,0;.6906,5.7101,0;.752,5.0703,0;-1.1113,7.3892,0;-.2477,3.9745,0;-.9456,5.665,0;-2.0628,5.4456,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;.653,6.6464,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8041,7.4103,0;-1.9899,7.9909,0;-2.6873,8.1077,0;-1.3861,2.9102,0;-.744,2.6139,0;2.0281,3.2065,0;1.7318,3.8486,0;-3.3617,4.0396,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.2403,7.6715,0;2.0751,5.1645,0;-2.5358,2.4152,0;

Duplicates ChEBI6697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6697.sdf

Formula	C₂₆H₃₆O₁₁
MW	524.56
InChIKey	SJBDVPKAXKLGPV-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	11
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.76
logP	-0.9547
PSA	190.28
MR	124.452
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.49199
PM7_Total_Energy_ev	-6927.05173
PM7_Electronic_Energy_ev	-70077.26103
PM7_Dipole_Debye	6.2225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	445.93
PM7_COSMO_Volue_cubic_ang	589.75
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.7308990899062326
OPENEYE_Name	(1~{R},4~{S},12~{R},13~{S},14~{S},16~{S},17~{R},18~{R})-14,17,18-trihydroxy-12-methyl-17-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one
SMILES	c1coc2c1C3CCC45CC(CC(C4C3(CC2=O)C)O)C(C5O)(COC6C(C(C(C(O6)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@]2(O)[C@@H]3C[C@@H]([C@@H]4[C@]([C@H]2O)(C3)CC[C@H]2[C@@]4(C)CC(=O)c3c2cco3)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3
InChI_3D	1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1
AuxInfo	1/0/N:24,7,1,8,2,9,10,6,25,26,12,3,11,14,5,19,16,15,17,4,13,20,18,22,21,23,36,30,27,32,31,33,34,35,28,37,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;s7;;;s3s7;s9s10;;s9s13;;s15;s15;;s16;s17;s8s10s13s18;s6s11s13;s12s18;s22;s19;s23;d5;s2s4;s19s20;s14;s15;s16;s17;s18;s23;s25;s20s26;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/rC:-1.7655,9.5867,0;-2.627,10.0945,0;-1.9821,8.6105,0;-2.9776,8.5148,0;-3.3924,7.605,0;-2.8119,6.7907,0;-.4062,7.8919,0;.1744,7.0777,0;-1.0702,4.348,0;.34,5.3536,0;-1.4016,7.7963,0;-.0748,4.4437,0;-1.2359,6.0722,0;-1.6508,5.1623,0;;-.8675,.4975,0;.8675,.4975,0;.3053,7.0057,0;-.8675,1.5027,0;.8675,1.5027,0;-.2405,6.1678,0;-1.8165,6.8864,0;.6206,3.7251,0;-2.397,7.7006,0;-1.2132,2.441,0;1.5589,3.3794,0;-4.3878,7.5093,0;-3.3761,9.432,0;0,2.0104,0;-2.8776,3.9143,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8022,7.9123,0;1.5758,5.1914,0;-2.1516,2.0953,0;1.2132,2.441,0;-1.3069,9.786,0;-2.6749,10.5922,0;-2.6784,6.3089,0;-3.2632,6.5756,0;-.5397,8.3738,0;.0452,8.1071,0;.5249,7.4343,0;.5864,6.7944,0;-.9367,3.8662,0;-1.5216,4.1329,0;.6906,5.7101,0;.752,5.0703,0;-1.1113,7.3892,0;-.2477,3.9745,0;-.9456,5.665,0;-2.0628,5.4456,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;.653,6.6464,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8041,7.4103,0;-1.9899,7.9909,0;-2.6873,8.1077,0;-1.3861,2.9102,0;-.744,2.6139,0;2.0281,3.2065,0;1.7318,3.8486,0;-3.3617,4.0396,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.2403,7.6715,0;2.0751,5.1645,0;-2.5358,2.4152,0;
Duplicates	ChEBI6697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6697.sdf