CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8423 (3791)

Formula C₁₁H₁₇NO₆

MW 259.26

InChIKey KVHIMSJVFJPBKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

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 -1.45

logP -1.72882

PSA 123.17

MR 58.9692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.09575

PM7_Total_Energy_ev -3537.13716

PM7_Electronic_Energy_ev -23027.78868

PM7_Dipole_Debye 5.91818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.363

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 278.77

PM7_COSMO_Volue_cubic_ang 308.3

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 10.363

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 2.46168917829016

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

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

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

InChI 1/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3

InChI_3D 1S/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7-,8-,9+,10-,11-/m1/s1

AuxInfo 1/0/N:2,9,1,10,3,11,7,5,4,6,8,12,17,15,14,16,18,13/rA:35cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s4;s5;s6;s3;s7;s1s3;t1;s7s8;s4;s5;s6;s10;s8s11;s2;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s14;s15;s16;s17;/rC:.6206,3.7251,0;2.8901,4.4875,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2649,5.0863,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;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;3.063,4.9567,0;3.21,4.1032,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI8423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8423.sdf

Formula	C₁₁H₁₇NO₆
MW	259.26
InChIKey	KVHIMSJVFJPBKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
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	-1.45
logP	-1.72882
PSA	123.17
MR	58.9692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.09575
PM7_Total_Energy_ev	-3537.13716
PM7_Electronic_Energy_ev	-23027.78868
PM7_Dipole_Debye	5.91818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.363
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	278.77
PM7_COSMO_Volue_cubic_ang	308.3
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	10.363
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	2.46168917829016
OPENEYE_Name	(2~{S})-3-methyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile
SMILES	C(#N)C(C(=C)C)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](C(=C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3
InChI_3D	1S/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7-,8-,9+,10-,11-/m1/s1
AuxInfo	1/0/N:2,9,1,10,3,11,7,5,4,6,8,12,17,15,14,16,18,13/rA:35cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s4;s5;s6;s3;s7;s1s3;t1;s7s8;s4;s5;s6;s10;s8s11;s2;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s14;s15;s16;s17;/rC:.6206,3.7251,0;2.8901,4.4875,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2649,5.0863,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;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;3.063,4.9567,0;3.21,4.1032,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI8423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8423.sdf