CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191531_p7 (105322)

Formula C₁₁H₂₀NO₈

MW 294.28

InChIKey GUEWQMQDXXTGGY-ZFLJYALONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.31

logP -3.4047

PSA 153.29

MR 66.6214

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.19162

PM7_Total_Energy_ev -4162.99175

PM7_Electronic_Energy_ev -28641.95782

PM7_Dipole_Debye 11.86174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.01

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 296.72

PM7_COSMO_Volue_cubic_ang 329.46

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 13.01

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -8.4575

PM7_Electronigativity_ev 8.4575

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 7.856046814936848

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{S},4~{R})-4-hydroxypyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC(C[NH2+]1)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@H]2[NH2+]C[C@@H](C2)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2/p+1/fC11H20NO8/h12H/q+1

InChI_3D 1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2/p+1/t4-,5+,6-,7+,8+,9-,11+/m1/s1

AuxInfo 1/1/N:2,3,11,5,4,9,7,6,8,1,10,12,19,15,17,16,18,13,14,20/F:m/rA:40cCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;s9;s3s4;d1;s9s10;s5;s6;s7;s8;s11;s1s10;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s15;s16;s17;s18;s19;s12;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.6067,-1.5851,0;-4.8547,-.6163,0;-3.6453,-1.8604,0;-4.1339,.0844,0;-2.9245,-1.1597,0;-5.5551,1.1055,0;.5008,1.5426,0;-2.7143,.8292,0;-3.1652,-.1838,0;2.7127,-.3666,0;-4.7855,-3.326,0;-6.4496,-1.3365,0;-2.2271,-2.8856,0;-6.3673,1.6889,0;-2.0108,-.7535,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.1053,-1.6221,0;-5.1361,-.203,0;-3.8639,-2.3101,0;-3.918,.5353,0;-2.6444,-1.5738,0;-5.8469,.6994,0;-5.2634,1.5115,0;.1654,1.9134,0;2.8664,-.8424,0;-5.2418,-3.5304,0;-6.8557,-1.0448,0;-2.2782,-3.383,0;-6.823,1.4832,0;.835,1.9145,0;

Duplicates ChEBI191531_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p7.sdf

Formula	C₁₁H₂₀NO₈
MW	294.28
InChIKey	GUEWQMQDXXTGGY-ZFLJYALONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.31
logP	-3.4047
PSA	153.29
MR	66.6214
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.19162
PM7_Total_Energy_ev	-4162.99175
PM7_Electronic_Energy_ev	-28641.95782
PM7_Dipole_Debye	11.86174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.01
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	296.72
PM7_COSMO_Volue_cubic_ang	329.46
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	13.01
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-8.4575
PM7_Electronigativity_ev	8.4575
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	7.856046814936848
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{S},4~{R})-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC(C[NH2+]1)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@H]2[NH2+]C[C@@H](C2)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2/p+1/fC11H20NO8/h12H/q+1
InChI_3D	1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2/p+1/t4-,5+,6-,7+,8+,9-,11+/m1/s1
AuxInfo	1/1/N:2,3,11,5,4,9,7,6,8,1,10,12,19,15,17,16,18,13,14,20/F:m/rA:40cCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;s9;s3s4;d1;s9s10;s5;s6;s7;s8;s11;s1s10;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s15;s16;s17;s18;s19;s12;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.6067,-1.5851,0;-4.8547,-.6163,0;-3.6453,-1.8604,0;-4.1339,.0844,0;-2.9245,-1.1597,0;-5.5551,1.1055,0;.5008,1.5426,0;-2.7143,.8292,0;-3.1652,-.1838,0;2.7127,-.3666,0;-4.7855,-3.326,0;-6.4496,-1.3365,0;-2.2271,-2.8856,0;-6.3673,1.6889,0;-2.0108,-.7535,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.1053,-1.6221,0;-5.1361,-.203,0;-3.8639,-2.3101,0;-3.918,.5353,0;-2.6444,-1.5738,0;-5.8469,.6994,0;-5.2634,1.5115,0;.1654,1.9134,0;2.8664,-.8424,0;-5.2418,-3.5304,0;-6.8557,-1.0448,0;-2.2782,-3.383,0;-6.823,1.4832,0;.835,1.9145,0;
Duplicates	ChEBI191531_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p7.sdf