CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15947_p0 (5287)

Formula C₈H₁₆N₂O₅

MW 220.22

InChIKey MCGXOCXFFNKASF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -2.02

PSA 125.04

MR 48.7355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.29824

PM7_Total_Energy_ev -3048.04659

PM7_Electronic_Energy_ev -18581.90501

PM7_Dipole_Debye 3.60344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 235.25

PM7_COSMO_Volue_cubic_ang 251.77

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 11.002

PM7_Global_Hardness_ev 5.501

PM7_Global_Softness_ev 0.18178512997636792

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.37525

PM7_Electrophilicity_ev 2.0009874568260315

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

SMILES C(=O)(C)NC1C(C(C(OC1N)CO)O)O

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

InChI 1/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/f/h10H

InChI_3D 1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,4,3,6,9,10,15,11,14,13,12/F:m/rA:31cCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s6;s1s2;d1;s5s6;s3;s4;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.2132,2.441,0;-1.4629,-1.1481,0;-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;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.706,2.5259,0;-.8933,2.8253,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI15947_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p0.sdf

Formula	C₈H₁₆N₂O₅
MW	220.22
InChIKey	MCGXOCXFFNKASF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-2.02
PSA	125.04
MR	48.7355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.29824
PM7_Total_Energy_ev	-3048.04659
PM7_Electronic_Energy_ev	-18581.90501
PM7_Dipole_Debye	3.60344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	235.25
PM7_COSMO_Volue_cubic_ang	251.77
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	11.002
PM7_Global_Hardness_ev	5.501
PM7_Global_Softness_ev	0.18178512997636792
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.37525
PM7_Electrophilicity_ev	2.0009874568260315
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1N)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](N)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/f/h10H
InChI_3D	1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,4,3,6,9,10,15,11,14,13,12/F:m/rA:31cCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s6;s1s2;d1;s5s6;s3;s4;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.2132,2.441,0;-1.4629,-1.1481,0;-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;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.706,2.5259,0;-.8933,2.8253,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI15947_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p0.sdf