CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181634_s0 (97109)

Formula C₂₀H₃₀O₁₁

MW 446.45

InChIKey LQUPEGJECBPTCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.77

logP -2.4825

PSA 167.53

MR 102.667

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.91769

PM7_Total_Energy_ev -6109.12153

PM7_Electronic_Energy_ev -55180.66019

PM7_Dipole_Debye 2.4676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 396.84

PM7_COSMO_Volue_cubic_ang 522.64

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.1548592623405436

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CCOC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3

InChI_3D 1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3/t12-,13+,14-,15+,16-,17-,18-,19+,20+/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,18,20,7,19,5,6,8,14,9,11,10,12,13,15,16,23,24,26,25,27,28,29,31,21,30,22/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;s9;s10;s11;s12;s13;;s5;s14;s18;s7s15;s14s16;s8;s9;s10;s11;s12;s13;s6s17;s15s19;s16s20;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:-3.5024,4.7009,0;-2.6527,3.1882,0;-4.3788,4.2086,0;-3.5291,2.6959,0;-2.6438,4.1882,0;-4.3966,3.2036,0;-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;.8675,.4975,0;1.4958,6.9121,0;2.1639,5.0215,0;.8675,1.5027,0;.8437,6.1471,0;-5.2803,1.7139,0;-1.7719,4.6779,0;1.5589,3.3794,0;-.9001,5.1676,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;2.5912,.7997,0;-.0119,7.8004,0;-5.2685,2.7138,0;1.2132,2.441,0;-.0282,5.6574,0;-3.4958,5.2008,0;-2.2223,2.9337,0;-4.8081,4.4649,0;-3.5335,2.1959,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.0376,.0273,0;1.6714,7.3802,0;2.5955,4.7689,0;1.3597,1.4149,0;.526,6.5333,0;-4.7803,1.708,0;-5.7802,1.7198,0;-5.2862,1.2139,0;-2.0168,5.1138,0;-1.5271,4.242,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.1449,5.6036,0;-.6552,4.7317,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;-.0075,8.3004,0;

Duplicates ChEBI181634_s0;ChEBI182056

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181634_s0.sdf

Formula	C₂₀H₃₀O₁₁
MW	446.45
InChIKey	LQUPEGJECBPTCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.77
logP	-2.4825
PSA	167.53
MR	102.667
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.91769
PM7_Total_Energy_ev	-6109.12153
PM7_Electronic_Energy_ev	-55180.66019
PM7_Dipole_Debye	2.4676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	396.84
PM7_COSMO_Volue_cubic_ang	522.64
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.1548592623405436
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCOC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3
InChI_3D	1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3/t12-,13+,14-,15+,16-,17-,18-,19+,20+/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,18,20,7,19,5,6,8,14,9,11,10,12,13,15,16,23,24,26,25,27,28,29,31,21,30,22/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;s9;s10;s11;s12;s13;;s5;s14;s18;s7s15;s14s16;s8;s9;s10;s11;s12;s13;s6s17;s15s19;s16s20;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:-3.5024,4.7009,0;-2.6527,3.1882,0;-4.3788,4.2086,0;-3.5291,2.6959,0;-2.6438,4.1882,0;-4.3966,3.2036,0;-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;.8675,.4975,0;1.4958,6.9121,0;2.1639,5.0215,0;.8675,1.5027,0;.8437,6.1471,0;-5.2803,1.7139,0;-1.7719,4.6779,0;1.5589,3.3794,0;-.9001,5.1676,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;2.5912,.7997,0;-.0119,7.8004,0;-5.2685,2.7138,0;1.2132,2.441,0;-.0282,5.6574,0;-3.4958,5.2008,0;-2.2223,2.9337,0;-4.8081,4.4649,0;-3.5335,2.1959,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.0376,.0273,0;1.6714,7.3802,0;2.5955,4.7689,0;1.3597,1.4149,0;.526,6.5333,0;-4.7803,1.708,0;-5.7802,1.7198,0;-5.2862,1.2139,0;-2.0168,5.1138,0;-1.5271,4.242,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.1449,5.6036,0;-.6552,4.7317,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;-.0075,8.3004,0;
Duplicates	ChEBI181634_s0;ChEBI182056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181634_s0.sdf