CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16441 (5649)

Formula C₁₀H₁₇NO₆

MW 247.25

InChIKey QLTCHMYAEJEXBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -1.89492

PSA 123.17

MR 54.6742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.91447

PM7_Total_Energy_ev -3415.12221

PM7_Electronic_Energy_ev -22063.77663

PM7_Dipole_Debye 5.62225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev 0.626

PM7_COSMO_Area_square_ang 261.17

PM7_COSMO_Volue_cubic_ang 293.25

PM7_Electron_Affinity_ev -0.626

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 11.282

PM7_Global_Hardness_ev 5.641

PM7_Global_Softness_ev 0.17727353306151392

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.41025

PM7_Electrophilicity_ev 2.229234621521007

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

SMILES C(#N)C(C)(C)OC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3

InChI_3D 1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

AuxInfo 1/0/N:7,8,9,1,5,3,2,4,6,10,11,16,14,13,15,12,17/E:(1,2)/rA:34cCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s1s7s8;t1;s5s6;s2;s3;s4;s9;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s13;s14;s15;s16;/rC:1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6206,3.7251,0;2.4973,3.0337,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.2504,5.2561,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI16441

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16441.sdf

Formula	C₁₀H₁₇NO₆
MW	247.25
InChIKey	QLTCHMYAEJEXBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-1.89492
PSA	123.17
MR	54.6742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.91447
PM7_Total_Energy_ev	-3415.12221
PM7_Electronic_Energy_ev	-22063.77663
PM7_Dipole_Debye	5.62225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	0.626
PM7_COSMO_Area_square_ang	261.17
PM7_COSMO_Volue_cubic_ang	293.25
PM7_Electron_Affinity_ev	-0.626
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	11.282
PM7_Global_Hardness_ev	5.641
PM7_Global_Softness_ev	0.17727353306151392
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.41025
PM7_Electrophilicity_ev	2.229234621521007
OPENEYE_Name	2-methyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanenitrile
SMILES	C(#N)C(C)(C)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3
InChI_3D	1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
AuxInfo	1/0/N:7,8,9,1,5,3,2,4,6,10,11,16,14,13,15,12,17/E:(1,2)/rA:34cCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s1s7s8;t1;s5s6;s2;s3;s4;s9;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s13;s14;s15;s16;/rC:1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6206,3.7251,0;2.4973,3.0337,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.2504,5.2561,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI16441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16441.sdf