CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193278_s0 (106643)

Formula C₁₁H₁₉NO₈

MW 293.27

InChIKey NYBBODHIFBLFMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.7

logP -3.56002

PSA 163.63

MR 61.8048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.656

PM7_Total_Energy_ev -4155.33889

PM7_Electronic_Energy_ev -28141.07899

PM7_Dipole_Debye 2.73458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev 0.493

PM7_COSMO_Area_square_ang 297.17

PM7_COSMO_Volue_cubic_ang 333.99

PM7_Electron_Affinity_ev -0.493

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 11.207

PM7_Global_Hardness_ev 5.6035

PM7_Global_Softness_ev 0.1784598911394664

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.400875

PM7_Electrophilicity_ev 2.330437249040778

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

SMILES C(#N)CC(CO)(COC1C(C(C(C(O1)CO)O)O)O)O

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

InChI 1/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2

InChI_3D 1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2/t6-,7-,8+,9+,10-,11+/m1/s1

AuxInfo 1/0/N:7,1,8,9,10,5,3,2,4,6,11,12,17,18,15,14,16,19,20,13/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;;s7s9s10;t1;s5s6;s2;s3;s4;s8;s9;s11;s6s10;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;/rC:3.7813,3.6263,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.843,3.972,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;4.7197,3.2806,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;.9663,4.6634,0;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;3.0158,4.4412,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;1.0898,3.5522,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.0888,6.2793,0;.8814,5.1562,0;

Duplicates ChEBI193278_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193278_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193278_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193278_s0.sdf

Formula	C₁₁H₁₉NO₈
MW	293.27
InChIKey	NYBBODHIFBLFMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.7
logP	-3.56002
PSA	163.63
MR	61.8048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.656
PM7_Total_Energy_ev	-4155.33889
PM7_Electronic_Energy_ev	-28141.07899
PM7_Dipole_Debye	2.73458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	0.493
PM7_COSMO_Area_square_ang	297.17
PM7_COSMO_Volue_cubic_ang	333.99
PM7_Electron_Affinity_ev	-0.493
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	11.207
PM7_Global_Hardness_ev	5.6035
PM7_Global_Softness_ev	0.1784598911394664
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.400875
PM7_Electrophilicity_ev	2.330437249040778
OPENEYE_Name	(3~{S})-3-hydroxy-3-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile
SMILES	C(#N)CC(CO)(COC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@](CC#N)(CO)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2
InChI_3D	1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2/t6-,7-,8+,9+,10-,11+/m1/s1
AuxInfo	1/0/N:7,1,8,9,10,5,3,2,4,6,11,12,17,18,15,14,16,19,20,13/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;;s7s9s10;t1;s5s6;s2;s3;s4;s8;s9;s11;s6s10;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;/rC:3.7813,3.6263,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.843,3.972,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;4.7197,3.2806,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;.9663,4.6634,0;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;3.0158,4.4412,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;1.0898,3.5522,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.0888,6.2793,0;.8814,5.1562,0;
Duplicates	ChEBI193278_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193278_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193278_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193278_s0.sdf