CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15947_p7 (5288)

Formula C₈H₁₇N₂O₅

MW 221.23

InChIKey MCGXOCXFFNKASF-PWXAMSKCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -3.4371

PSA 126.66

MR 49.9932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.02082

PM7_Total_Energy_ev -3055.06736

PM7_Electronic_Energy_ev -18940.62091

PM7_Dipole_Debye 4.50582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.661

PM7_LUMO_Energy_ev -3.412

PM7_COSMO_Area_square_ang 235.02

PM7_COSMO_Volue_cubic_ang 252.47

PM7_Electron_Affinity_ev 3.412

PM7_Ionization_Energy_ev 13.661

PM7_Energy_Gap_ev 10.249

PM7_Global_Hardness_ev 5.1245

PM7_Global_Softness_ev 0.19514098936481608

PM7_Chemical_Potential_ev -8.5365

PM7_Electronigativity_ev 8.5365

PM7_Back_Donation_Energy_ev -1.281125

PM7_Electrophilicity_ev 7.110140721045956

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

SMILES C(=O)(C)NC1C(C(C(OC1[NH3+])CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([NH3+])[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)/p+1/fC8H17N2O5/h9-10H/q+1

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)/p+1/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:32cCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHH/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;s9;/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;-1.4725,3.1448,0;-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;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-1.6454,3.614,0;

Duplicates ChEBI15947_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p7.sdf

Formula	C₈H₁₇N₂O₅
MW	221.23
InChIKey	MCGXOCXFFNKASF-PWXAMSKCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-3.4371
PSA	126.66
MR	49.9932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.02082
PM7_Total_Energy_ev	-3055.06736
PM7_Electronic_Energy_ev	-18940.62091
PM7_Dipole_Debye	4.50582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.661
PM7_LUMO_Energy_ev	-3.412
PM7_COSMO_Area_square_ang	235.02
PM7_COSMO_Volue_cubic_ang	252.47
PM7_Electron_Affinity_ev	3.412
PM7_Ionization_Energy_ev	13.661
PM7_Energy_Gap_ev	10.249
PM7_Global_Hardness_ev	5.1245
PM7_Global_Softness_ev	0.19514098936481608
PM7_Chemical_Potential_ev	-8.5365
PM7_Electronigativity_ev	8.5365
PM7_Back_Donation_Energy_ev	-1.281125
PM7_Electrophilicity_ev	7.110140721045956
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ammonium
SMILES	C(=O)(C)NC1C(C(C(OC1[NH3+])CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([NH3+])[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)/p+1/fC8H17N2O5/h9-10H/q+1
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)/p+1/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:32cCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHH/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;s9;/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;-1.4725,3.1448,0;-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;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-1.6454,3.614,0;
Duplicates	ChEBI15947_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15947_p7.sdf