CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39063_p0 (12621)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey SEQKRHFRPICQDD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.73

logP -2.2328

PSA 110.02

MR 39.0529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.85647

PM7_Total_Energy_ev -2574.88236

PM7_Electronic_Energy_ev -13348.73834

PM7_Dipole_Debye 2.67313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 204.13

PM7_COSMO_Volue_cubic_ang 211.5

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 10.304

PM7_Global_Hardness_ev 5.152

PM7_Global_Softness_ev 0.19409937888198758

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.288

PM7_Electrophilicity_ev 2.0180124223602482

OPENEYE_Name 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]acetic acid

SMILES C(=O)(CNC(CO)(CO)CO)O

Canonical_SMILES OCC(NCC(=O)O)(CO)CO

InChI 1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h11H

InChI_3D 1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)

AuxInfo 1/1/N:2,3,4,5,1,6,7,10,11,12,8,9/E:(2,3,4)(8,9,10)(11,12)/F:2,3,4,5,1,6,7,10,11,12,9,8/E:(2,3,4)(8,9,10)/rA:25nCCCCCCNOOOOOHHHHHHHHHHHHH/rB:s1;;;;s3s4s5;s2s6;d1;s1;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;/rC:;-.5,-.866,0;0,-3.4641,0;-1.366,-3.0981,0;.366,-2.0981,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.5,-4.3301,0;-2.2321,-3.5981,0;1.2321,-1.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,-3.2141,0;-.433,-3.7141,0;-1.116,-3.5311,0;-1.616,-2.6651,0;.116,-1.6651,0;.616,-2.5311,0;-1.5,-1.7321,0;-.25,1.299,0;1,-4.3301,0;-2.2321,-4.0981,0;1.2321,-1.0981,0;

Duplicates ChEBI39063_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p0.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	SEQKRHFRPICQDD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.73
logP	-2.2328
PSA	110.02
MR	39.0529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.85647
PM7_Total_Energy_ev	-2574.88236
PM7_Electronic_Energy_ev	-13348.73834
PM7_Dipole_Debye	2.67313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	204.13
PM7_COSMO_Volue_cubic_ang	211.5
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	10.304
PM7_Global_Hardness_ev	5.152
PM7_Global_Softness_ev	0.19409937888198758
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.288
PM7_Electrophilicity_ev	2.0180124223602482
OPENEYE_Name	2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]acetic acid
SMILES	C(=O)(CNC(CO)(CO)CO)O
Canonical_SMILES	OCC(NCC(=O)O)(CO)CO
InChI	1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h11H
InChI_3D	1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
AuxInfo	1/1/N:2,3,4,5,1,6,7,10,11,12,8,9/E:(2,3,4)(8,9,10)(11,12)/F:2,3,4,5,1,6,7,10,11,12,9,8/E:(2,3,4)(8,9,10)/rA:25nCCCCCCNOOOOOHHHHHHHHHHHHH/rB:s1;;;;s3s4s5;s2s6;d1;s1;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;/rC:;-.5,-.866,0;0,-3.4641,0;-1.366,-3.0981,0;.366,-2.0981,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.5,-4.3301,0;-2.2321,-3.5981,0;1.2321,-1.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,-3.2141,0;-.433,-3.7141,0;-1.116,-3.5311,0;-1.616,-2.6651,0;.116,-1.6651,0;.616,-2.5311,0;-1.5,-1.7321,0;-.25,1.299,0;1,-4.3301,0;-2.2321,-4.0981,0;1.2321,-1.0981,0;
Duplicates	ChEBI39063_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p0.sdf