CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17161_m4_p7 (13382)

Formula C₆H₁₁N₂O₄

MW 175.16

InChIKey IFQUWYZCAGRUJN-WTACGJGHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.1

logP -2.3005

PSA 103.24

MR 41.3607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.47232

PM7_Total_Energy_ev -2441.3888

PM7_Electronic_Energy_ev -12355.64676

PM7_Dipole_Debye 6.72992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.103

PM7_LUMO_Energy_ev 3.933

PM7_COSMO_Area_square_ang 197.64

PM7_COSMO_Volue_cubic_ang 203.98

PM7_Electron_Affinity_ev -3.933

PM7_Ionization_Energy_ev 6.103

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -1.085

PM7_Electronigativity_ev 1.085

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 0.11730021921084097

OPENEYE_Name 2-[2-(carboxylatomethylamino)ethylammonio]acetate

SMILES C(=O)(CNCC[NH2+]CC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CNCC[NH2+]CC(=O)O

InChI 1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1/fC6H11N2O4/h7H/q-1

InChI_3D 1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p+1

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:6,5,4,3,2,1,8,7,10,12,9,11/E:(9,10)(11,12)/rA:23nCCCCCCNN+O-O-OOHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;1.5,-6.0622,0;-.5,-.866,0;1,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;-.5,.866,0;2.5,-6.0622,0;1,0,0;1,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;.567,-5.4462,0;1.433,-4.9462,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-1.5,-1.7321,0;.067,-4.5801,0;.933,-4.0801,0;

Duplicates DB17161_m4_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.sdf

Formula	C₆H₁₁N₂O₄
MW	175.16
InChIKey	IFQUWYZCAGRUJN-WTACGJGHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.1
logP	-2.3005
PSA	103.24
MR	41.3607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.47232
PM7_Total_Energy_ev	-2441.3888
PM7_Electronic_Energy_ev	-12355.64676
PM7_Dipole_Debye	6.72992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.103
PM7_LUMO_Energy_ev	3.933
PM7_COSMO_Area_square_ang	197.64
PM7_COSMO_Volue_cubic_ang	203.98
PM7_Electron_Affinity_ev	-3.933
PM7_Ionization_Energy_ev	6.103
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-1.085
PM7_Electronigativity_ev	1.085
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	0.11730021921084097
OPENEYE_Name	2-[2-(carboxylatomethylamino)ethylammonio]acetate
SMILES	C(=O)(CNCC[NH2+]CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CNCC[NH2+]CC(=O)O
InChI	1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1/fC6H11N2O4/h7H/q-1
InChI_3D	1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p+1
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:6,5,4,3,2,1,8,7,10,12,9,11/E:(9,10)(11,12)/rA:23nCCCCCCNN+O-O-OOHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;1.5,-6.0622,0;-.5,-.866,0;1,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;-.5,.866,0;2.5,-6.0622,0;1,0,0;1,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;.567,-5.4462,0;1.433,-4.9462,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-1.5,-1.7321,0;.067,-4.5801,0;.933,-4.0801,0;
Duplicates	DB17161_m4_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.sdf