CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32323 (10247)

Formula C₆H₁₁NO₆

MW 193.16

InChIKey VOIFKEWOFUNPBN-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -3.0281

PSA 133.24

MR 37.4816

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.85274

PM7_Total_Energy_ev -2843.75495

PM7_Electronic_Energy_ev -15272.40502

PM7_Dipole_Debye 3.14283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.376

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 193.16

PM7_COSMO_Volue_cubic_ang 202.53

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 10.376

PM7_Energy_Gap_ev 10.91

PM7_Global_Hardness_ev 5.455

PM7_Global_Softness_ev 0.18331805682859761

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.36375

PM7_Electrophilicity_ev 2.2196371219065076

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxamide

SMILES C(=O)(C1C(C(C(C(O1)O)O)O)O)N

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

InChI 1/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/f/h7H2

InChI_3D 1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/t1-,2-,3+,4-,6+/m0/s1

AuxInfo 1/1/N:4,3,5,2,1,6,7,11,10,12,8,13,9/F:m/rA:24cCCCCCCNOOOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;d1;s2s6;s3;s4;s5;s6;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.1987,2.6108,0;-.5734,3.2096,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.5186,2.2265,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI32323

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32323.sdf

Formula	C₆H₁₁NO₆
MW	193.16
InChIKey	VOIFKEWOFUNPBN-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-3.0281
PSA	133.24
MR	37.4816
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.85274
PM7_Total_Energy_ev	-2843.75495
PM7_Electronic_Energy_ev	-15272.40502
PM7_Dipole_Debye	3.14283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.376
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	193.16
PM7_COSMO_Volue_cubic_ang	202.53
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	10.376
PM7_Energy_Gap_ev	10.91
PM7_Global_Hardness_ev	5.455
PM7_Global_Softness_ev	0.18331805682859761
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.36375
PM7_Electrophilicity_ev	2.2196371219065076
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxamide
SMILES	C(=O)(C1C(C(C(C(O1)O)O)O)O)N
Canonical_SMILES	O[C@@H]1O[C@H](C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/f/h7H2
InChI_3D	1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/t1-,2-,3+,4-,6+/m0/s1
AuxInfo	1/1/N:4,3,5,2,1,6,7,11,10,12,8,13,9/F:m/rA:24cCCCCCCNOOOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;d1;s2s6;s3;s4;s5;s6;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.1987,2.6108,0;-.5734,3.2096,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.5186,2.2265,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI32323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32323.sdf