CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8422 (3790)

Formula C₁₆H₂₅NO₁₀

MW 391.37

InChIKey BHUCUDQLYLLDIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

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 -2.89

logP -3.26552

PSA 182.09

MR 85.3838

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.4623

PM7_Total_Energy_ev -5440.26669

PM7_Electronic_Energy_ev -43143.46347

PM7_Dipole_Debye 4.00508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.358

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 388.11

PM7_COSMO_Volue_cubic_ang 446.38

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 10.358

PM7_Energy_Gap_ev 10.529

PM7_Global_Hardness_ev 5.2645

PM7_Global_Softness_ev 0.18995156235160035

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.316125

PM7_Electrophilicity_ev 2.4640271868173618

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

SMILES C(#N)C(C(=C)C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O

Canonical_SMILES N#C[C@H](C(=C)C)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/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3

InChI_3D 1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1

AuxInfo 1/0/N:2,14,1,4,15,3,5,16,11,6,8,7,9,10,12,13,17,20,21,23,22,24,25,18,26,27,19/rA:52cCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s5;;s7;s6;s7;s8;s9;s10;s3;s11;s1s3;t1;s4s12;s11s13;s5;s6;s7;s8;s9;s10;s12s15;s13s16;s2;s2;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s20;s21;s22;s23;s24;s25;/rC:-2.4258,4.3106,0;-1.5335,6.5323,0;-2.0437,5.6722,0;-.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;-3.0437,5.684,0;1.5589,3.3794,0;-1.554,4.8003,0;-3.2977,3.8208,0;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;.6342,7.4197,0;1.2132,2.441,0;-.6821,5.2901,0;-1.0336,6.5264,0;-1.7784,6.9682,0;-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;-3.0378,6.184,0;-3.0496,5.184,0;-3.5436,5.6899,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.3091,4.3644,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;.6387,7.9197,0;

Duplicates ChEBI8422

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8422.sdf

Formula	C₁₆H₂₅NO₁₀
MW	391.37
InChIKey	BHUCUDQLYLLDIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
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	-2.89
logP	-3.26552
PSA	182.09
MR	85.3838
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.4623
PM7_Total_Energy_ev	-5440.26669
PM7_Electronic_Energy_ev	-43143.46347
PM7_Dipole_Debye	4.00508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.358
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	388.11
PM7_COSMO_Volue_cubic_ang	446.38
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	10.358
PM7_Energy_Gap_ev	10.529
PM7_Global_Hardness_ev	5.2645
PM7_Global_Softness_ev	0.18995156235160035
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.316125
PM7_Electrophilicity_ev	2.4640271868173618
OPENEYE_Name	(2~{S})-3-methyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-but-3-enenitrile
SMILES	C(#N)C(C(=C)C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
Canonical_SMILES	N#C[C@H](C(=C)C)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/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3
InChI_3D	1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1
AuxInfo	1/0/N:2,14,1,4,15,3,5,16,11,6,8,7,9,10,12,13,17,20,21,23,22,24,25,18,26,27,19/rA:52cCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s5;;s7;s6;s7;s8;s9;s10;s3;s11;s1s3;t1;s4s12;s11s13;s5;s6;s7;s8;s9;s10;s12s15;s13s16;s2;s2;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s20;s21;s22;s23;s24;s25;/rC:-2.4258,4.3106,0;-1.5335,6.5323,0;-2.0437,5.6722,0;-.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;-3.0437,5.684,0;1.5589,3.3794,0;-1.554,4.8003,0;-3.2977,3.8208,0;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;.6342,7.4197,0;1.2132,2.441,0;-.6821,5.2901,0;-1.0336,6.5264,0;-1.7784,6.9682,0;-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;-3.0378,6.184,0;-3.0496,5.184,0;-3.5436,5.6899,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.3091,4.3644,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;.6387,7.9197,0;
Duplicates	ChEBI8422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8422.sdf