CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39063_p7 (12622)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey SEQKRHFRPICQDD-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.02

logP -3.6499

PSA 114.6

MR 40.3106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.22322

PM7_Total_Energy_ev -2573.97517

PM7_Electronic_Energy_ev -13653.95915

PM7_Dipole_Debye 10.07278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 197.48

PM7_COSMO_Volue_cubic_ang 210.01

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.539978366699486

OPENEYE_Name 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]acetate

SMILES C(=O)(C[NH2+]C(CO)(CO)CO)[O-]

Canonical_SMILES OCC([NH2+]CC(=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/h7H

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

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:m/E:m/rA:25nCCCCCCN+OO-OOOHHHHHHHHHHHHH/rB:s1;;;;s3s4s5;s2s6;d1;s1;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s7;/rC:;-.5,-.866,0;-2,-3.4641,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;.2321,-3.5981,0;-3.2321,-1.5981,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.884,-3.5311,0;-.384,-2.6651,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-1.433,-1.4821,0;-3,-4.3301,0;.2321,-4.0981,0;-3.2321,-1.0981,0;-.567,-1.9821,0;

Duplicates ChEBI39063_p7;ChEBI46759

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p7.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	SEQKRHFRPICQDD-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.02
logP	-3.6499
PSA	114.6
MR	40.3106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.22322
PM7_Total_Energy_ev	-2573.97517
PM7_Electronic_Energy_ev	-13653.95915
PM7_Dipole_Debye	10.07278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	197.48
PM7_COSMO_Volue_cubic_ang	210.01
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.539978366699486
OPENEYE_Name	2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]acetate
SMILES	C(=O)(C[NH2+]C(CO)(CO)CO)[O-]
Canonical_SMILES	OCC([NH2+]CC(=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/h7H
InChI_3D	1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/p+1
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:m/E:m/rA:25nCCCCCCN+OO-OOOHHHHHHHHHHHHH/rB:s1;;;;s3s4s5;s2s6;d1;s1;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s7;/rC:;-.5,-.866,0;-2,-3.4641,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;.2321,-3.5981,0;-3.2321,-1.5981,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.884,-3.5311,0;-.384,-2.6651,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-1.433,-1.4821,0;-3,-4.3301,0;.2321,-4.0981,0;-3.2321,-1.0981,0;-.567,-1.9821,0;
Duplicates	ChEBI39063_p7;ChEBI46759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39063_p7.sdf