CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39724 (12811)

Formula C₂₀H₃₆O₁₂

MW 468.5

InChIKey WSRKPJOHKUHAFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.28

logP -2.4842

PSA 195.6

MR 106.737

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.97895

PM7_Total_Energy_ev -6487.02198

PM7_Electronic_Energy_ev -63549.0152

PM7_Dipole_Debye 6.42208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev 0.71

PM7_COSMO_Area_square_ang 400.77

PM7_COSMO_Volue_cubic_ang 559.69

PM7_Electron_Affinity_ev -0.71

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 11.205

PM7_Global_Hardness_ev 5.6025

PM7_Global_Softness_ev 0.178491744756805

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.400625

PM7_Electrophilicity_ev 2.136238844265953

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl octanoate

SMILES C(=O)(CCCCCCC)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O

Canonical_SMILES CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3

InChI_3D 1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1

AuxInfo 1/0/N:11,16,18,20,19,17,12,14,13,15,8,7,1,3,4,2,5,6,9,10,29,30,21,25,26,24,27,28,31,22,23,32/rA:68cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s3;s4;s5;s6;;s1;s7;s8;s10;s11;s12;s16;s17;s18s19;d1;s7s9;s8s10;s2;s3;s4;s5;s6;s14;s15;s1s13;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:-2.5444,3.5492,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-7.9275,3.6973,0;-2.8901,4.4875,0;-1.2132,2.441,0;2.4796,6.9275,0;.849,4.3295,0;-6.9892,4.043,0;-3.2358,5.4258,0;-6.0509,4.3887,0;-4.1742,5.0801,0;-5.1125,4.7344,0;-3.1842,2.7806,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;2.2108,7.8907,0;-.1201,4.5759,0;-1.5589,3.3794,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-7.7547,3.2281,0;-8.1004,4.1664,0;-8.3967,3.5244,0;-3.3593,4.3146,0;-2.421,4.6603,0;-1.6824,2.2682,0;-.744,2.6139,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;-7.1621,4.5121,0;-6.8163,3.5738,0;-3.4087,5.895,0;-2.7667,5.5987,0;-6.2237,4.8579,0;-5.878,3.9195,0;-4.0013,4.6109,0;-4.347,5.5493,0;-5.2854,5.2036,0;-4.9397,4.2652,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI39724

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39724.sdf

Formula	C₂₀H₃₆O₁₂
MW	468.5
InChIKey	WSRKPJOHKUHAFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.28
logP	-2.4842
PSA	195.6
MR	106.737
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.97895
PM7_Total_Energy_ev	-6487.02198
PM7_Electronic_Energy_ev	-63549.0152
PM7_Dipole_Debye	6.42208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	0.71
PM7_COSMO_Area_square_ang	400.77
PM7_COSMO_Volue_cubic_ang	559.69
PM7_Electron_Affinity_ev	-0.71
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	11.205
PM7_Global_Hardness_ev	5.6025
PM7_Global_Softness_ev	0.178491744756805
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.400625
PM7_Electrophilicity_ev	2.136238844265953
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl octanoate
SMILES	C(=O)(CCCCCCC)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O
Canonical_SMILES	CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3
InChI_3D	1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1
AuxInfo	1/0/N:11,16,18,20,19,17,12,14,13,15,8,7,1,3,4,2,5,6,9,10,29,30,21,25,26,24,27,28,31,22,23,32/rA:68cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s3;s4;s5;s6;;s1;s7;s8;s10;s11;s12;s16;s17;s18s19;d1;s7s9;s8s10;s2;s3;s4;s5;s6;s14;s15;s1s13;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:-2.5444,3.5492,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-7.9275,3.6973,0;-2.8901,4.4875,0;-1.2132,2.441,0;2.4796,6.9275,0;.849,4.3295,0;-6.9892,4.043,0;-3.2358,5.4258,0;-6.0509,4.3887,0;-4.1742,5.0801,0;-5.1125,4.7344,0;-3.1842,2.7806,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;2.2108,7.8907,0;-.1201,4.5759,0;-1.5589,3.3794,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-7.7547,3.2281,0;-8.1004,4.1664,0;-8.3967,3.5244,0;-3.3593,4.3146,0;-2.421,4.6603,0;-1.6824,2.2682,0;-.744,2.6139,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;-7.1621,4.5121,0;-6.8163,3.5738,0;-3.4087,5.895,0;-2.7667,5.5987,0;-6.2237,4.8579,0;-5.878,3.9195,0;-4.0013,4.6109,0;-4.347,5.5493,0;-5.2854,5.2036,0;-4.9397,4.2652,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI39724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39724.sdf