CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17784_p7 (6631)

Formula C₆H₁₃NO₆

MW 195.17

InChIKey UFYKDFXCZBTLOO-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.09

logP -4.2435

PSA 145.86

MR 41.3401

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.14424

PM7_Total_Energy_ev -2870.26422

PM7_Electronic_Energy_ev -15830.29006

PM7_Dipole_Debye 9.37203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 195.1

PM7_COSMO_Volue_cubic_ang 210.93

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 2.509113645300826

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-azaniumyl-3,4,5,6-tetrahydroxy-hexanoate

SMILES C(=O)(C(C(C(C(CO)O)O)O)[NH3+])[O-]

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)[NH3+])O)O)O

InChI 1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/f/h7H

InChI_3D 1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p+1/t2-,3-,4-,5-/m1/s1

AuxInfo 1/1/N:2,4,3,6,5,1,7,10,11,13,12,8,9/E:(12,13)/F:m/E:m/rA:26cCCCCCCN+OO-OOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s1;s2;s4;s5;s6;s2;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s13;s7;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;-1.799,-.116,0;

Duplicates ChEBI17784_p7;ChEBI21056_p7;ChEBI33805_p7;ChEBI46641_p7;ChEBI46642_p7;ChEBI58269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17784_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17784_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17784_p7.sdf

Formula	C₆H₁₃NO₆
MW	195.17
InChIKey	UFYKDFXCZBTLOO-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.09
logP	-4.2435
PSA	145.86
MR	41.3401
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.14424
PM7_Total_Energy_ev	-2870.26422
PM7_Electronic_Energy_ev	-15830.29006
PM7_Dipole_Debye	9.37203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	195.1
PM7_COSMO_Volue_cubic_ang	210.93
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	2.509113645300826
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-azaniumyl-3,4,5,6-tetrahydroxy-hexanoate
SMILES	C(=O)(C(C(C(C(CO)O)O)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)[NH3+])O)O)O
InChI	1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/f/h7H
InChI_3D	1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p+1/t2-,3-,4-,5-/m1/s1
AuxInfo	1/1/N:2,4,3,6,5,1,7,10,11,13,12,8,9/E:(12,13)/F:m/E:m/rA:26cCCCCCCN+OO-OOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s1;s2;s4;s5;s6;s2;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s13;s7;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;-1.799,-.116,0;
Duplicates	ChEBI17784_p7;ChEBI21056_p7;ChEBI33805_p7;ChEBI46641_p7;ChEBI46642_p7;ChEBI58269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17784_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17784_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17784_p7.sdf