CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6542 (2888)

Formula C₁₁H₁₉NO₆

MW 261.27

InChIKey WEWBWVMTOYUPHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

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 -0.94

logP -1.50482

PSA 123.17

MR 59.4812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.28039

PM7_Total_Energy_ev -3564.94669

PM7_Electronic_Energy_ev -24113.80065

PM7_Dipole_Debye 4.54916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.527

PM7_LUMO_Energy_ev 0.664

PM7_COSMO_Area_square_ang 277.2

PM7_COSMO_Volue_cubic_ang 320.48

PM7_Electron_Affinity_ev -0.664

PM7_Ionization_Energy_ev 10.527

PM7_Energy_Gap_ev 11.191

PM7_Global_Hardness_ev 5.5955

PM7_Global_Softness_ev 0.17871503887052095

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.398875

PM7_Electrophilicity_ev 2.173147372888929

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

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

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

InChI 1/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3

InChI_3D 1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1

AuxInfo 1/0/N:7,8,10,9,1,5,3,2,4,6,11,12,17,15,14,16,13,18/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s7;s1s8s10;t1;s5s6;s2;s3;s4;s9;s6s11;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4356,2.688,0;.6206,3.7251,0;-1.4725,3.1448,0;2.4973,3.0337,0;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;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3244,2.5645,0;2.6701,3.5028,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI6542

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6542.sdf

Formula	C₁₁H₁₉NO₆
MW	261.27
InChIKey	WEWBWVMTOYUPHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
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	-0.94
logP	-1.50482
PSA	123.17
MR	59.4812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.28039
PM7_Total_Energy_ev	-3564.94669
PM7_Electronic_Energy_ev	-24113.80065
PM7_Dipole_Debye	4.54916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.527
PM7_LUMO_Energy_ev	0.664
PM7_COSMO_Area_square_ang	277.2
PM7_COSMO_Volue_cubic_ang	320.48
PM7_Electron_Affinity_ev	-0.664
PM7_Ionization_Energy_ev	10.527
PM7_Energy_Gap_ev	11.191
PM7_Global_Hardness_ev	5.5955
PM7_Global_Softness_ev	0.17871503887052095
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.398875
PM7_Electrophilicity_ev	2.173147372888929
OPENEYE_Name	(2~{R})-2-methyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile
SMILES	C(#N)C(C)(CC)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3
InChI_3D	1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1
AuxInfo	1/0/N:7,8,10,9,1,5,3,2,4,6,11,12,17,15,14,16,13,18/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s7;s1s8s10;t1;s5s6;s2;s3;s4;s9;s6s11;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4356,2.688,0;.6206,3.7251,0;-1.4725,3.1448,0;2.4973,3.0337,0;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;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3244,2.5645,0;2.6701,3.5028,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI6542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6542.sdf