CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4289_p0 (1678)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey PFYHYHZGDNWFIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.06

logP -2.638

PSA 92.95

MR 40.2059

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.24633

PM7_Total_Energy_ev -2279.79119

PM7_Electronic_Energy_ev -11996.3428

PM7_Dipole_Debye 4.78937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev 1.777

PM7_COSMO_Area_square_ang 184.19

PM7_COSMO_Volue_cubic_ang 193.93

PM7_Electron_Affinity_ev -1.777

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 11.791

PM7_Global_Hardness_ev 5.8955

PM7_Global_Softness_ev 0.16962089729454669

PM7_Chemical_Potential_ev -4.1185

PM7_Electronigativity_ev 4.1185

PM7_Back_Donation_Energy_ev -1.473875

PM7_Electrophilicity_ev 1.438558413196506

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

SMILES C1(C(C(NC1CO)CO)O)O

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

InChI 1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2

InChI_3D 1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1

AuxInfo 1/0/N:5,6,3,4,1,2,7,10,11,8,9/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s1;s2;s5;s6;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;2.6908,3.3319,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;2.4413,3.7652,0;

Duplicates ChEBI4289_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	PFYHYHZGDNWFIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.06
logP	-2.638
PSA	92.95
MR	40.2059
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.24633
PM7_Total_Energy_ev	-2279.79119
PM7_Electronic_Energy_ev	-11996.3428
PM7_Dipole_Debye	4.78937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	1.777
PM7_COSMO_Area_square_ang	184.19
PM7_COSMO_Volue_cubic_ang	193.93
PM7_Electron_Affinity_ev	-1.777
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	11.791
PM7_Global_Hardness_ev	5.8955
PM7_Global_Softness_ev	0.16962089729454669
PM7_Chemical_Potential_ev	-4.1185
PM7_Electronigativity_ev	4.1185
PM7_Back_Donation_Energy_ev	-1.473875
PM7_Electrophilicity_ev	1.438558413196506
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
SMILES	C1(C(C(NC1CO)CO)O)O
Canonical_SMILES	OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2
InChI_3D	1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:5,6,3,4,1,2,7,10,11,8,9/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s1;s2;s5;s6;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;2.6908,3.3319,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;2.4413,3.7652,0;
Duplicates	ChEBI4289_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p0.sdf