CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182027_m3_p0 (97327)

Formula C₆H₉NO₅

MW 175.14

InChIKey JYXGIOKAKDAARW-QYGLRETBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.33

logP -1.5501

PSA 98.07

MR 38.5574

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.11659

PM7_Total_Energy_ev -2521.79367

PM7_Electronic_Energy_ev -11998.69588

PM7_Dipole_Debye 10.80986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.627

PM7_LUMO_Energy_ev 8.182

PM7_COSMO_Area_square_ang 199.97

PM7_COSMO_Volue_cubic_ang 203.46

PM7_Electron_Affinity_ev -8.182

PM7_Ionization_Energy_ev 1.627

PM7_Energy_Gap_ev 9.809

PM7_Global_Hardness_ev 4.9045

PM7_Global_Softness_ev 0.20389438270975635

PM7_Chemical_Potential_ev 3.2775

PM7_Electronigativity_ev -3.2775

PM7_Back_Donation_Energy_ev -1.226125

PM7_Electrophilicity_ev 1.0951173667040472

OPENEYE_Name 2-[carboxylatomethyl(2-hydroxyethyl)amino]acetate

SMILES C(=O)(CN(CC(=O)[O-])CCO)[O-]

Canonical_SMILES OCCN(CC(=O)O)CC(=O)O

InChI 1/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)/p-2/fC6H9NO5/q-2

InChI_3D 1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)

AuxInfo 1/1/N:5,6,3,4,1,2,7,12,8,10,9,11/E:(3,4)(5,6)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:21nCCCCCCNO-O-OOOHHHHHHHHH/rB:;s1;s2;;s5;s3s4s5;s1;s2;d1;d2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s12;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-.5,.866,0;1,-3.4641,0;1,0,0;-.5,-4.3301,0;-4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-4.25,-2.1651,0;

Duplicates ChEBI182027_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182027_m3_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182027_m3_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182027_m3_p0.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	JYXGIOKAKDAARW-QYGLRETBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.33
logP	-1.5501
PSA	98.07
MR	38.5574
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.11659
PM7_Total_Energy_ev	-2521.79367
PM7_Electronic_Energy_ev	-11998.69588
PM7_Dipole_Debye	10.80986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.627
PM7_LUMO_Energy_ev	8.182
PM7_COSMO_Area_square_ang	199.97
PM7_COSMO_Volue_cubic_ang	203.46
PM7_Electron_Affinity_ev	-8.182
PM7_Ionization_Energy_ev	1.627
PM7_Energy_Gap_ev	9.809
PM7_Global_Hardness_ev	4.9045
PM7_Global_Softness_ev	0.20389438270975635
PM7_Chemical_Potential_ev	3.2775
PM7_Electronigativity_ev	-3.2775
PM7_Back_Donation_Energy_ev	-1.226125
PM7_Electrophilicity_ev	1.0951173667040472
OPENEYE_Name	2-[carboxylatomethyl(2-hydroxyethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CCO)[O-]
Canonical_SMILES	OCCN(CC(=O)O)CC(=O)O
InChI	1/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)/p-2/fC6H9NO5/q-2
InChI_3D	1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
AuxInfo	1/1/N:5,6,3,4,1,2,7,12,8,10,9,11/E:(3,4)(5,6)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:21nCCCCCCNO-O-OOOHHHHHHHHH/rB:;s1;s2;;s5;s3s4s5;s1;s2;d1;d2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s12;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-.5,.866,0;1,-3.4641,0;1,0,0;-.5,-4.3301,0;-4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-4.25,-2.1651,0;
Duplicates	ChEBI182027_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182027_m3_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182027_m3_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182027_m3_p0.sdf