CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181163 (96828)

Formula C₁₉H₂₆O₁₀

MW 414.41

InChIKey VJVGTGQETNCOEX-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 0.0283

PSA 162.98

MR 98.4722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.00639

PM7_Total_Energy_ev -5638.36609

PM7_Electronic_Energy_ev -48947.87746

PM7_Dipole_Debye 1.42403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 368.96

PM7_COSMO_Volue_cubic_ang 486.75

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 2.177303275011216

OPENEYE_Name 3-oxo-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)tetrahydropyran-2-yl]methoxy]propanoic acid

SMILES c1c(c(cc(c1OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)C(C)C)O)C

Canonical_SMILES OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)c(cc2C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1

AuxInfo 1/1/N:15,16,14,1,2,17,18,19,3,4,5,6,12,7,8,10,9,11,13,23,20,24,21,26,25,27,29,28,22/E:(1,2)(21,22)/F:15,16,14,1,2,17,18,19,3,4,5,6,12,7,8,10,9,11,13,23,24,20,21,26,25,27,29,28,22/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;;s9;s9;s10;s11;s3;;;s7s8;s12;s4s15s16;d7;d8;s12s13;s5;s7;s9;s10;s11;s6s13;s8s18;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;s24;s25;s26;s27;/rC:3.5854,1.9694,0;4.2815,3.8499,0;4.576,2.1401,0;3.2909,3.6792,0;4.919,3.0795,0;2.9378,2.7381,0;-3.4951,6.1296,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2169,1.3724,0;1.8829,3.8122,0;3.4238,5.0872,0;-3.1494,5.1912,0;-1.4725,3.1448,0;2.6534,4.4497,0;-2.8554,6.8982,0;-3.4435,3.4843,0;0,2.0104,0;5.9045,3.2492,0;-4.4806,6.2994,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;3.4139,1.4998,0;4.455,4.3188,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.8331,1.052,0;5.6007,1.6929,0;5.5373,.9886,0;2.2017,3.427,0;1.5642,4.1974,0;1.4977,3.4934,0;3.1051,5.4724,0;3.7426,4.702,0;3.809,5.4059,0;-2.6802,5.3641,0;-3.6186,5.0184,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3346,4.8349,0;6.2244,2.8649,0;-4.6535,6.7685,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI181163

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181163.sdf

Formula	C₁₉H₂₆O₁₀
MW	414.41
InChIKey	VJVGTGQETNCOEX-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	0.0283
PSA	162.98
MR	98.4722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.00639
PM7_Total_Energy_ev	-5638.36609
PM7_Electronic_Energy_ev	-48947.87746
PM7_Dipole_Debye	1.42403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	368.96
PM7_COSMO_Volue_cubic_ang	486.75
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	2.177303275011216
OPENEYE_Name	3-oxo-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)tetrahydropyran-2-yl]methoxy]propanoic acid
SMILES	c1c(c(cc(c1OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)C(C)C)O)C
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)c(cc2C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1
AuxInfo	1/1/N:15,16,14,1,2,17,18,19,3,4,5,6,12,7,8,10,9,11,13,23,20,24,21,26,25,27,29,28,22/E:(1,2)(21,22)/F:15,16,14,1,2,17,18,19,3,4,5,6,12,7,8,10,9,11,13,23,24,20,21,26,25,27,29,28,22/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;;s9;s9;s10;s11;s3;;;s7s8;s12;s4s15s16;d7;d8;s12s13;s5;s7;s9;s10;s11;s6s13;s8s18;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;s24;s25;s26;s27;/rC:3.5854,1.9694,0;4.2815,3.8499,0;4.576,2.1401,0;3.2909,3.6792,0;4.919,3.0795,0;2.9378,2.7381,0;-3.4951,6.1296,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2169,1.3724,0;1.8829,3.8122,0;3.4238,5.0872,0;-3.1494,5.1912,0;-1.4725,3.1448,0;2.6534,4.4497,0;-2.8554,6.8982,0;-3.4435,3.4843,0;0,2.0104,0;5.9045,3.2492,0;-4.4806,6.2994,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;3.4139,1.4998,0;4.455,4.3188,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.8331,1.052,0;5.6007,1.6929,0;5.5373,.9886,0;2.2017,3.427,0;1.5642,4.1974,0;1.4977,3.4934,0;3.1051,5.4724,0;3.7426,4.702,0;3.809,5.4059,0;-2.6802,5.3641,0;-3.6186,5.0184,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3346,4.8349,0;6.2244,2.8649,0;-4.6535,6.7685,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI181163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181163.sdf