CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27459_s0 (7616)

Formula C₈H₁₅NO₇

MW 237.21

InChIKey KSWRTSFNOKOHBE-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.25

logP -3.7143

PSA 139.48

MR 48.3517

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.46805

PM7_Total_Energy_ev -3438.53877

PM7_Electronic_Energy_ev -20573.36891

PM7_Dipole_Debye 3.31677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.572

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 238.61

PM7_COSMO_Volue_cubic_ang 255.08

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 10.572

PM7_Energy_Gap_ev 10.858

PM7_Global_Hardness_ev 5.429

PM7_Global_Softness_ev 0.1841959845275373

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.35725

PM7_Electrophilicity_ev 2.436033247375207

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

SMILES C(=O)(CO)NC1C(C(C(OC1O)CO)O)O

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

InChI 1/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/f/h9H

InChI_3D 1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:8,7,5,1,2,4,3,6,9,16,15,10,13,12,14,11/F:m/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;s5s6;s3;s4;s6;s7;s8;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-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;-1.0404,1.9719,0;-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;-2.9125,1.5778,0;-3.62,-3.2922,0;1.4983,4.4674,0;

Duplicates ChEBI27459_s0;ChEBI72626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27459_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27459_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27459_s0.sdf

Formula	C₈H₁₅NO₇
MW	237.21
InChIKey	KSWRTSFNOKOHBE-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.25
logP	-3.7143
PSA	139.48
MR	48.3517
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.46805
PM7_Total_Energy_ev	-3438.53877
PM7_Electronic_Energy_ev	-20573.36891
PM7_Dipole_Debye	3.31677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.572
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	238.61
PM7_COSMO_Volue_cubic_ang	255.08
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	10.572
PM7_Energy_Gap_ev	10.858
PM7_Global_Hardness_ev	5.429
PM7_Global_Softness_ev	0.1841959845275373
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.35725
PM7_Electrophilicity_ev	2.436033247375207
OPENEYE_Name	2-hydroxy-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(CO)NC1C(C(C(OC1O)CO)O)O
Canonical_SMILES	OCC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/f/h9H
InChI_3D	1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:8,7,5,1,2,4,3,6,9,16,15,10,13,12,14,11/F:m/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;s5s6;s3;s4;s6;s7;s8;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-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;-1.0404,1.9719,0;-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;-2.9125,1.5778,0;-3.62,-3.2922,0;1.4983,4.4674,0;
Duplicates	ChEBI27459_s0;ChEBI72626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27459_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27459_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27459_s0.sdf