CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182059 (97350)

Formula C₁₉H₂₆O₁₁

MW 430.41

InChIKey RXRSNDCGNOOFLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.85

logP -2.8509

PSA 175.37

MR 96.5963

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.42412

PM7_Total_Energy_ev -5932.48771

PM7_Electronic_Energy_ev -51783.17235

PM7_Dipole_Debye 3.21384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.19

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 373.29

PM7_COSMO_Volue_cubic_ang 480.89

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 10.19

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 3.1250363842343765

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

SMILES c1ccc(cc1)C(=O)OCC2C(C(C(C(O2)OC3COC(C(C3O)O)CO)O)O)O

Canonical_SMILES OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2

InChI_3D 1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,18,8,19,6,15,9,16,12,10,13,11,14,7,17,28,25,23,26,24,27,20,21,29,30,22/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s9;;s10;s11;s11;s12;s13;s14;s15;s16;d7;s8s15;s16s17;s10;s11;s12;s13;s14;s18;s7s19;s9s17;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;/rC:-6.5476,3.4588,0;-5.5607,3.2976,0;-7.1851,2.6883,0;-5.2076,2.3565,0;-6.8321,1.7471,0;-5.8415,1.5764,0;-5.4903,.6401,0;-.8675,1.5027,0;-.8675,.4975,0;;-2.6617,-3.5962,0;.8675,.4975,0;-3.5321,-3.1038,0;-1.7972,-3.0937,0;.8675,1.5027,0;-3.538,-2.0987,0;-1.8031,-2.0885,0;1.4725,3.1448,0;-4.1527,-.4601,0;-6.1256,-.1322,0;0,2.0104,0;-2.6735,-1.5859,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;2.5912,.7997,0;-4.1178,-4.7529,0;-.0753,-2.7813,0;1.8182,4.0831,0;-4.5039,.4762,0;-1.4629,-1.1481,0;-6.7232,3.9269,0;-5.2436,3.6843,0;-7.6782,2.771,0;-4.7141,2.2759,0;-7.1509,1.3619,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;1.0376,.0273,0;-4.0251,-3.0204,0;-1.6243,-3.5628,0;1.3597,1.4149,0;-4.0297,-2.1893,0;-1.3103,-2.1734,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.6208,-.6357,0;-3.6845,-.2845,0;.9521,-1.8113,0;-1.699,-5.402,0;2.9122,.4164,0;-4.6095,-4.8436,0;.248,-3.1628,0;1.4983,4.4674,0;

Duplicates ChEBI182059;ChEBI183437

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182059.sdf

Formula	C₁₉H₂₆O₁₁
MW	430.41
InChIKey	RXRSNDCGNOOFLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.85
logP	-2.8509
PSA	175.37
MR	96.5963
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.42412
PM7_Total_Energy_ev	-5932.48771
PM7_Electronic_Energy_ev	-51783.17235
PM7_Dipole_Debye	3.21384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.19
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	373.29
PM7_COSMO_Volue_cubic_ang	480.89
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	10.19
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	3.1250363842343765
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC2C(C(C(C(O2)OC3COC(C(C3O)O)CO)O)O)O
Canonical_SMILES	OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2
InChI_3D	1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,18,8,19,6,15,9,16,12,10,13,11,14,7,17,28,25,23,26,24,27,20,21,29,30,22/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s9;;s10;s11;s11;s12;s13;s14;s15;s16;d7;s8s15;s16s17;s10;s11;s12;s13;s14;s18;s7s19;s9s17;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;/rC:-6.5476,3.4588,0;-5.5607,3.2976,0;-7.1851,2.6883,0;-5.2076,2.3565,0;-6.8321,1.7471,0;-5.8415,1.5764,0;-5.4903,.6401,0;-.8675,1.5027,0;-.8675,.4975,0;;-2.6617,-3.5962,0;.8675,.4975,0;-3.5321,-3.1038,0;-1.7972,-3.0937,0;.8675,1.5027,0;-3.538,-2.0987,0;-1.8031,-2.0885,0;1.4725,3.1448,0;-4.1527,-.4601,0;-6.1256,-.1322,0;0,2.0104,0;-2.6735,-1.5859,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;2.5912,.7997,0;-4.1178,-4.7529,0;-.0753,-2.7813,0;1.8182,4.0831,0;-4.5039,.4762,0;-1.4629,-1.1481,0;-6.7232,3.9269,0;-5.2436,3.6843,0;-7.6782,2.771,0;-4.7141,2.2759,0;-7.1509,1.3619,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;1.0376,.0273,0;-4.0251,-3.0204,0;-1.6243,-3.5628,0;1.3597,1.4149,0;-4.0297,-2.1893,0;-1.3103,-2.1734,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.6208,-.6357,0;-3.6845,-.2845,0;.9521,-1.8113,0;-1.699,-5.402,0;2.9122,.4164,0;-4.6095,-4.8436,0;.248,-3.1628,0;1.4983,4.4674,0;
Duplicates	ChEBI182059;ChEBI183437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182059.sdf