CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28110 (8031)

Formula C₈H₁₃NO₆

MW 219.19

InChIKey NELQYZRSPDCGRQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -2.4785

PSA 116.09

MR 46.2281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.7091

PM7_Total_Energy_ev -3116.38273

PM7_Electronic_Energy_ev -18069.96128

PM7_Dipole_Debye 1.13623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 227.92

PM7_COSMO_Volue_cubic_ang 241.42

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 10.579

PM7_Global_Hardness_ev 5.2895

PM7_Global_Softness_ev 0.1890537858020607

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.322375

PM7_Electrophilicity_ev 2.423578055581813

OPENEYE_Name ~{N}-[(3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide

SMILES C1(=O)C(C(C(C(O1)CO)O)O)NC(=O)C

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

InChI 1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1

AuxInfo 1/1/N:7,8,2,6,3,5,4,1,9,15,11,14,13,10,12/F:m/rA:28cCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2;s6;s2s3;d1;d2;s1s6;s4;s5;s8;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;s15;/rC:-.8675,1.5027,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-1.735,2.0001,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI28110;ChEBI42870;ChEBI184299

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28110.sdf

Formula	C₈H₁₃NO₆
MW	219.19
InChIKey	NELQYZRSPDCGRQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-2.4785
PSA	116.09
MR	46.2281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.7091
PM7_Total_Energy_ev	-3116.38273
PM7_Electronic_Energy_ev	-18069.96128
PM7_Dipole_Debye	1.13623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	227.92
PM7_COSMO_Volue_cubic_ang	241.42
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	10.579
PM7_Global_Hardness_ev	5.2895
PM7_Global_Softness_ev	0.1890537858020607
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.322375
PM7_Electrophilicity_ev	2.423578055581813
OPENEYE_Name	~{N}-[(3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide
SMILES	C1(=O)C(C(C(C(O1)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1
AuxInfo	1/1/N:7,8,2,6,3,5,4,1,9,15,11,14,13,10,12/F:m/rA:28cCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2;s6;s2s3;d1;d2;s1s6;s4;s5;s8;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;s15;/rC:-.8675,1.5027,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-1.735,2.0001,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI28110;ChEBI42870;ChEBI184299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28110.sdf