CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6559 (2901)

Formula C₁₉H₂₅NO₁₀

MW 427.41

InChIKey YYYCJNDALLBNEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.97

logP -2.46892

PSA 182.09

MR 95.9238

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.35995

PM7_Total_Energy_ev -5808.67263

PM7_Electronic_Energy_ev -47792.45796

PM7_Dipole_Debye 4.55455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 418.52

PM7_COSMO_Volue_cubic_ang 496.2

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 2.753055997740577

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

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Canonical_SMILES N#C[C@@H](c1ccccc1)O[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/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2

InChI_3D 1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,8,18,7,9,19,15,10,12,11,13,14,16,17,20,23,24,26,25,27,28,21,29,30,22/E:(2,3)(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s8;s9;;s11;s10;s11;s12;s13;s14;s15;s1s7;t1;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s23;s24;s25;s26;s27;s28;/rC:3.652,2.7991,0;5.6311,.32,0;4.6451,.4869,0;6.2731,1.0867,0;4.2976,1.4302,0;5.9256,2.03,0;4.9361,2.2065,0;-.8675,1.5027,0;-.8675,.4975,0;;3.0314,6.5242,0;2.1639,6.0267,0;.8675,.4975,0;3.8989,6.0267,0;2.1639,5.0215,0;.8675,1.5027,0;3.8989,5.0215,0;1.5589,3.3794,0;4.5904,3.1448,0;2.7137,2.4534,0;0,2.0104,0;3.0314,4.5138,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.155,7.8658,0;1.5686,7.6723,0;2.5912,.7997,0;5.6226,5.7245,0;1.2132,2.441,0;4.2446,4.0831,0;5.804,-.1492,0;4.3258,.1022,0;6.7657,1.0011,0;3.8046,1.5136,0;6.2466,2.4133,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.7104,6.9075,0;1.6714,5.9403,0;1.0376,.0273,0;4.069,6.4969,0;1.6717,5.1093,0;1.3597,1.4149,0;4.3912,5.1093,0;2.0281,3.2065,0;1.0898,3.5522,0;5.0595,3.3177,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.9835,8.3355,0;1.0763,7.7601,0;2.9122,.4164,0;5.9437,6.1078,0;

Duplicates ChEBI6559;ChEBI16358;ChEBI166510;ChEBI176069_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6559.sdf

Formula	C₁₉H₂₅NO₁₀
MW	427.41
InChIKey	YYYCJNDALLBNEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.97
logP	-2.46892
PSA	182.09
MR	95.9238
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.35995
PM7_Total_Energy_ev	-5808.67263
PM7_Electronic_Energy_ev	-47792.45796
PM7_Dipole_Debye	4.55455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	418.52
PM7_COSMO_Volue_cubic_ang	496.2
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	2.753055997740577
OPENEYE_Name	(2~{R})-2-phenyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Canonical_SMILES	N#C[C@@H](c1ccccc1)O[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/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
InChI_3D	1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,8,18,7,9,19,15,10,12,11,13,14,16,17,20,23,24,26,25,27,28,21,29,30,22/E:(2,3)(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s8;s9;;s11;s10;s11;s12;s13;s14;s15;s1s7;t1;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s23;s24;s25;s26;s27;s28;/rC:3.652,2.7991,0;5.6311,.32,0;4.6451,.4869,0;6.2731,1.0867,0;4.2976,1.4302,0;5.9256,2.03,0;4.9361,2.2065,0;-.8675,1.5027,0;-.8675,.4975,0;;3.0314,6.5242,0;2.1639,6.0267,0;.8675,.4975,0;3.8989,6.0267,0;2.1639,5.0215,0;.8675,1.5027,0;3.8989,5.0215,0;1.5589,3.3794,0;4.5904,3.1448,0;2.7137,2.4534,0;0,2.0104,0;3.0314,4.5138,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.155,7.8658,0;1.5686,7.6723,0;2.5912,.7997,0;5.6226,5.7245,0;1.2132,2.441,0;4.2446,4.0831,0;5.804,-.1492,0;4.3258,.1022,0;6.7657,1.0011,0;3.8046,1.5136,0;6.2466,2.4133,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.7104,6.9075,0;1.6714,5.9403,0;1.0376,.0273,0;4.069,6.4969,0;1.6717,5.1093,0;1.3597,1.4149,0;4.3912,5.1093,0;2.0281,3.2065,0;1.0898,3.5522,0;5.0595,3.3177,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.9835,8.3355,0;1.0763,7.7601,0;2.9122,.4164,0;5.9437,6.1078,0;
Duplicates	ChEBI6559;ChEBI16358;ChEBI166510;ChEBI176069_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6559.sdf