CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27828 (7857)

Formula C₈H₁₃NO₇

MW 235.19

InChIKey HGKMWYVYIMDKCV-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.87

logP -3.5061

PSA 136.32

MR 47.3899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.26891

PM7_Total_Energy_ev -3411.41476

PM7_Electronic_Energy_ev -19922.8577

PM7_Dipole_Debye 1.67719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.619

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 238.01

PM7_COSMO_Volue_cubic_ang 252.91

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 10.619

PM7_Energy_Gap_ev 10.713

PM7_Global_Hardness_ev 5.3565

PM7_Global_Softness_ev 0.18668906935498927

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.339125

PM7_Electrophilicity_ev 2.5850747923084105

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

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

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

InChI 1/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/f/h9H

InChI_3D 1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1

AuxInfo 1/1/N:8,7,6,2,3,5,4,1,9,16,15,11,14,13,10,12/F:m/rA:29cCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2;s6;s2s3;d1;d2;s1s6;s4;s5;s7;s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;/rC:-.8675,1.5027,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-1.735,2.0001,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-3.1277,-3.2044,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-3.62,-3.2922,0;1.4983,4.4674,0;

Duplicates ChEBI27828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27828.sdf

Formula	C₈H₁₃NO₇
MW	235.19
InChIKey	HGKMWYVYIMDKCV-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.87
logP	-3.5061
PSA	136.32
MR	47.3899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.26891
PM7_Total_Energy_ev	-3411.41476
PM7_Electronic_Energy_ev	-19922.8577
PM7_Dipole_Debye	1.67719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.619
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	238.01
PM7_COSMO_Volue_cubic_ang	252.91
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	10.619
PM7_Energy_Gap_ev	10.713
PM7_Global_Hardness_ev	5.3565
PM7_Global_Softness_ev	0.18668906935498927
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.339125
PM7_Electrophilicity_ev	2.5850747923084105
OPENEYE_Name	~{N}-[(3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]-2-hydroxy-acetamide
SMILES	C1(=O)C(C(C(C(O1)CO)O)O)NC(=O)CO
Canonical_SMILES	OCC(=O)N[C@@H]1C(=O)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/f/h9H
InChI_3D	1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1
AuxInfo	1/1/N:8,7,6,2,3,5,4,1,9,16,15,11,14,13,10,12/F:m/rA:29cCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2;s6;s2s3;d1;d2;s1s6;s4;s5;s7;s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;/rC:-.8675,1.5027,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-1.735,2.0001,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-3.1277,-3.2044,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-3.62,-3.2922,0;1.4983,4.4674,0;
Duplicates	ChEBI27828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27828.sdf