CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182812_s0 (97771)

Formula C₂₃H₄₂O₁₁

MW 494.58

InChIKey VQFBAKAPQDNJNU-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 10

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 2

XLogP3 0

XLogP 1.1

logP 0.1814

PSA 183.21

MR 121.597

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.48383

PM7_Total_Energy_ev -6642.30543

PM7_Electronic_Energy_ev -63958.30106

PM7_Dipole_Debye 3.7202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 484.73

PM7_COSMO_Volue_cubic_ang 623.07

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 10.723

PM7_Global_Hardness_ev 5.3615

PM7_Global_Softness_ev 0.18651496782616805

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.340375

PM7_Electrophilicity_ev 2.3524672433087757

OPENEYE_Name (3~{R},5~{R},6~{R})-5-[(3~{R},5~{R},6~{R})-5-[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-6-methyl-octanoyl]oxy-3-hydroxy-6-methyl-octanoic acid

SMILES C(=O)(CC(CC(C(C)CC)OC(=O)CC(CC(C(C)CC)OC1C(C(C(O1)CO)O)O)O)O)O

Canonical_SMILES CC[C@H]([C@H](O[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)CO)C[C@H](CC(=O)O[C@@H]([C@@H](CC)C)C[C@H](CC(=O)O)O)O)C

InChI 1/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/t12-,13-,14-,15-,16-,17-,18+,21+,22+,23-/m1/s1

AuxInfo 1/1/N:7,8,9,10,14,15,16,17,11,12,13,18,19,20,21,22,23,5,1,2,3,4,6,30,31,32,24,27,25,28,29,33,34,26/E:(27,28)/F:7,8,9,10,14,15,16,17,11,12,13,18,19,20,21,22,23,5,1,2,3,4,6,30,31,32,27,24,25,28,29,33,34,26/rA:76cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;;;s1;s2;s5;s7;s8;;;s9s14;s10s15;s11s16;s12s17;s16s18;s17s19;d1;d2;s5s6;s1;s3;s4;s13;s20;s21;s2s22;s6s23;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;s28;s29;s30;s31;s32;/rC:9.5128,4.1392,0;5.7771,.6791,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.0064,-1.9192,0;-.2813,4.1855,0;7.8737,-.6892,0;1.9506,4.0492,0;9.0119,3.2737,0;4.9116,1.18,0;-1.1837,2.4661,0;6.5073,-1.0537,0;.5842,3.6846,0;8.0101,1.5427,0;3.1806,2.1819,0;7.0082,-.1882,0;1.4497,3.1837,0;8.511,2.4082,0;4.0461,1.6809,0;7.5092,.6773,0;2.3151,2.6828,0;10.5128,4.1382,0;5.7761,-.3209,0;.5008,1.5426,0;9.0138,5.0058,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;9.3765,1.9073,0;3.5452,.8154,0;6.6437,1.1782,0;1.8142,1.8173,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;6.4391,-2.1697,0;5.5737,-1.6688,0;5.7559,-2.352,0;-.0309,4.6183,0;-.5318,3.7528,0;-.7141,4.436,0;8.1242,-.2564,0;8.3065,-.9396,0;7.6233,-1.1219,0;1.5178,4.2997,0;2.201,4.4819,0;2.3833,3.7987,0;9.4447,3.0233,0;8.5792,3.5242,0;4.6612,.7473,0;5.1621,1.6128,0;-1.6163,2.2155,0;-.751,2.7167,0;6.0746,-.8033,0;6.9401,-1.3042,0;.3337,3.2519,0;.8346,4.1174,0;7.5773,1.7932,0;8.4428,1.2923,0;2.9302,1.7491,0;3.4311,2.6146,0;6.5755,.0622,0;1.1992,2.751,0;8.0783,2.6587,0;4.2966,2.1137,0;7.9419,.4268,0;2.5656,3.1155,0;9.2642,5.4385,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;9.8098,2.1569,0;3.7947,.3822,0;

Duplicates ChEBI182812_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182812_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182812_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182812_s0.sdf

Formula	C₂₃H₄₂O₁₁
MW	494.58
InChIKey	VQFBAKAPQDNJNU-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	10
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	2
XLogP3	0
XLogP	1.1
logP	0.1814
PSA	183.21
MR	121.597
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.48383
PM7_Total_Energy_ev	-6642.30543
PM7_Electronic_Energy_ev	-63958.30106
PM7_Dipole_Debye	3.7202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	484.73
PM7_COSMO_Volue_cubic_ang	623.07
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	10.723
PM7_Global_Hardness_ev	5.3615
PM7_Global_Softness_ev	0.18651496782616805
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.340375
PM7_Electrophilicity_ev	2.3524672433087757
OPENEYE_Name	(3~{R},5~{R},6~{R})-5-[(3~{R},5~{R},6~{R})-5-[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-6-methyl-octanoyl]oxy-3-hydroxy-6-methyl-octanoic acid
SMILES	C(=O)(CC(CC(C(C)CC)OC(=O)CC(CC(C(C)CC)OC1C(C(C(O1)CO)O)O)O)O)O
Canonical_SMILES	CC[C@H]([C@H](O[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)CO)C[C@H](CC(=O)O[C@@H]([C@@H](CC)C)C[C@H](CC(=O)O)O)O)C
InChI	1/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/t12-,13-,14-,15-,16-,17-,18+,21+,22+,23-/m1/s1
AuxInfo	1/1/N:7,8,9,10,14,15,16,17,11,12,13,18,19,20,21,22,23,5,1,2,3,4,6,30,31,32,24,27,25,28,29,33,34,26/E:(27,28)/F:7,8,9,10,14,15,16,17,11,12,13,18,19,20,21,22,23,5,1,2,3,4,6,30,31,32,27,24,25,28,29,33,34,26/rA:76cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;;;s1;s2;s5;s7;s8;;;s9s14;s10s15;s11s16;s12s17;s16s18;s17s19;d1;d2;s5s6;s1;s3;s4;s13;s20;s21;s2s22;s6s23;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;s28;s29;s30;s31;s32;/rC:9.5128,4.1392,0;5.7771,.6791,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.0064,-1.9192,0;-.2813,4.1855,0;7.8737,-.6892,0;1.9506,4.0492,0;9.0119,3.2737,0;4.9116,1.18,0;-1.1837,2.4661,0;6.5073,-1.0537,0;.5842,3.6846,0;8.0101,1.5427,0;3.1806,2.1819,0;7.0082,-.1882,0;1.4497,3.1837,0;8.511,2.4082,0;4.0461,1.6809,0;7.5092,.6773,0;2.3151,2.6828,0;10.5128,4.1382,0;5.7761,-.3209,0;.5008,1.5426,0;9.0138,5.0058,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;9.3765,1.9073,0;3.5452,.8154,0;6.6437,1.1782,0;1.8142,1.8173,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;6.4391,-2.1697,0;5.5737,-1.6688,0;5.7559,-2.352,0;-.0309,4.6183,0;-.5318,3.7528,0;-.7141,4.436,0;8.1242,-.2564,0;8.3065,-.9396,0;7.6233,-1.1219,0;1.5178,4.2997,0;2.201,4.4819,0;2.3833,3.7987,0;9.4447,3.0233,0;8.5792,3.5242,0;4.6612,.7473,0;5.1621,1.6128,0;-1.6163,2.2155,0;-.751,2.7167,0;6.0746,-.8033,0;6.9401,-1.3042,0;.3337,3.2519,0;.8346,4.1174,0;7.5773,1.7932,0;8.4428,1.2923,0;2.9302,1.7491,0;3.4311,2.6146,0;6.5755,.0622,0;1.1992,2.751,0;8.0783,2.6587,0;4.2966,2.1137,0;7.9419,.4268,0;2.5656,3.1155,0;9.2642,5.4385,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;9.8098,2.1569,0;3.7947,.3822,0;
Duplicates	ChEBI182812_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182812_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182812_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182812_s0.sdf