CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17019 (6080)

Formula C₂₀H₂₇NO₁₁

MW 457.43

InChIKey XUCIJNAGGSZNQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.27

logP -3.10802

PSA 202.32

MR 101.893

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.26487

PM7_Total_Energy_ev -6253.72253

PM7_Electronic_Energy_ev -53246.97731

PM7_Dipole_Debye 4.8559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 433.38

PM7_COSMO_Volue_cubic_ang 508.3

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 2.818225038600103

OPENEYE_Name (2~{R})-2-phenyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2

InChI_3D 1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,1,18,19,7,20,14,15,10,11,8,9,12,13,16,17,21,30,26,27,24,25,28,29,31,32,22,23/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s7;t1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s18;s16s19;s17s20;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;s30;/rC:.9975,7.4283,0;-.1424,10.3886,0;-.4964,9.4533,0;.8436,10.5554,0;.1421,8.6769,0;1.4821,9.779,0;1.1346,8.8359,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.2252,6.7931,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;1.2132,2.441,0;2.4051,7.2912,0;-.4601,10.7747,0;-.9898,9.372,0;1.0185,11.0238,0;-.0349,8.2093,0;1.9751,9.8625,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.156,8.3812,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;

Duplicates ChEBI17019;ChEBI27613_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17019.sdf

Formula	C₂₀H₂₇NO₁₁
MW	457.43
InChIKey	XUCIJNAGGSZNQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.27
logP	-3.10802
PSA	202.32
MR	101.893
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.26487
PM7_Total_Energy_ev	-6253.72253
PM7_Electronic_Energy_ev	-53246.97731
PM7_Dipole_Debye	4.8559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	433.38
PM7_COSMO_Volue_cubic_ang	508.3
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	2.818225038600103
OPENEYE_Name	(2~{R})-2-phenyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
InChI_3D	1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,18,19,7,20,14,15,10,11,8,9,12,13,16,17,21,30,26,27,24,25,28,29,31,32,22,23/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s7;t1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s18;s16s19;s17s20;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;s30;/rC:.9975,7.4283,0;-.1424,10.3886,0;-.4964,9.4533,0;.8436,10.5554,0;.1421,8.6769,0;1.4821,9.779,0;1.1346,8.8359,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.2252,6.7931,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;1.2132,2.441,0;2.4051,7.2912,0;-.4601,10.7747,0;-.9898,9.372,0;1.0185,11.0238,0;-.0349,8.2093,0;1.9751,9.8625,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.156,8.3812,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;
Duplicates	ChEBI17019;ChEBI27613_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17019.sdf