CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39066 (12623)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey FSVCELGFZIQNCK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.44

logP -3.0595

PSA 82.2

MR 39.2051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.03905

PM7_Total_Energy_ev -2278.89361

PM7_Electronic_Energy_ev -12054.67255

PM7_Dipole_Debye 9.97196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 182.44

PM7_COSMO_Volue_cubic_ang 193.36

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.772486597252991

OPENEYE_Name 2-[bis(2-hydroxyethyl)ammonio]acetate

SMILES C(=O)(C[NH+](CCO)CCO)[O-]

Canonical_SMILES OCC[NH+](CC(=O)O)CCO

InChI 1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h7H

InChI_3D 1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p+1

AuxInfo 1/1/N:3,4,5,6,2,1,7,10,11,8,9/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:24nCCCCCCN+O-OOOHHHHHHHHHHHHH/rB:s1;;;s3;s4;s2s3s4;s1;d1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;/rC:;-.5,-.866,0;-1.866,-1.2321,0;-.134,-2.2321,0;-2.7321,-.7321,0;.7321,-2.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3.5981,-.2321,0;1.5981,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;.116,-1.799,0;-.384,-2.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;.4821,-3.1651,0;.9821,-2.299,0;-1.25,-2.1651,0;-3.5981,.2679,0;1.5981,-3.7321,0;

Duplicates ChEBI39066;ChEBI39067_p7;ChEBI40957_p7;ChEBI182771_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39066.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	FSVCELGFZIQNCK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.44
logP	-3.0595
PSA	82.2
MR	39.2051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.03905
PM7_Total_Energy_ev	-2278.89361
PM7_Electronic_Energy_ev	-12054.67255
PM7_Dipole_Debye	9.97196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	182.44
PM7_COSMO_Volue_cubic_ang	193.36
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.772486597252991
OPENEYE_Name	2-[bis(2-hydroxyethyl)ammonio]acetate
SMILES	C(=O)(C[NH+](CCO)CCO)[O-]
Canonical_SMILES	OCC[NH+](CC(=O)O)CCO
InChI	1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h7H
InChI_3D	1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p+1
AuxInfo	1/1/N:3,4,5,6,2,1,7,10,11,8,9/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:24nCCCCCCN+O-OOOHHHHHHHHHHHHH/rB:s1;;;s3;s4;s2s3s4;s1;d1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;/rC:;-.5,-.866,0;-1.866,-1.2321,0;-.134,-2.2321,0;-2.7321,-.7321,0;.7321,-2.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3.5981,-.2321,0;1.5981,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;.116,-1.799,0;-.384,-2.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;.4821,-3.1651,0;.9821,-2.299,0;-1.25,-2.1651,0;-3.5981,.2679,0;1.5981,-3.7321,0;
Duplicates	ChEBI39066;ChEBI39067_p7;ChEBI40957_p7;ChEBI182771_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39066.sdf