CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16399_p7 (5618)

Formula C₅H₇N₂O₅

MW 175.12

InChIKey NEEQFPMRODQIKX-XJJHTAEKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.19

logP -2.7268

PSA 131.34

MR 36.6594

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.57637

PM7_Total_Energy_ev -2559.99409

PM7_Electronic_Energy_ev -11996.92966

PM7_Dipole_Debye 4.79015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.924

PM7_LUMO_Energy_ev 3.617

PM7_COSMO_Area_square_ang 185.48

PM7_COSMO_Volue_cubic_ang 183.37

PM7_Electron_Affinity_ev -3.617

PM7_Ionization_Energy_ev 5.924

PM7_Energy_Gap_ev 9.541

PM7_Global_Hardness_ev 4.7705

PM7_Global_Softness_ev 0.2096216329525207

PM7_Chemical_Potential_ev -1.1535

PM7_Electronigativity_ev 1.1535

PM7_Back_Donation_Energy_ev -1.192625

PM7_Electrophilicity_ev 0.13945731579499004

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate

SMILES C(=O)(C(=O)[O-])NCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CNC(=O)C(=O)O

InChI 1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/fC5H7N2O5/h6-7H/q-1

InChI_3D 1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p+1/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,3,2,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCN+NOOOO-O-HHHHHHH/rB:s1;;;s3s4;s5;s1s4;d1;d2;d3;s2;s3;s4;s4;s5;s6;s6;s7;s6;/rC:;-.5,-.866,0;-.366,3.0981,0;0,1.7321,0;-.866,2.2321,0;-1.7321,2.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.634,3.0981,0;0,-1.7321,0;-.866,3.9641,0;.25,2.1651,0;.433,1.4821,0;-1.116,1.799,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1,.866,0;-2.1651,2.9821,0;

Duplicates ChEBI16399_p7;ChEBI57758;ChEBI173808_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p7.sdf

Formula	C₅H₇N₂O₅
MW	175.12
InChIKey	NEEQFPMRODQIKX-XJJHTAEKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.19
logP	-2.7268
PSA	131.34
MR	36.6594
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.57637
PM7_Total_Energy_ev	-2559.99409
PM7_Electronic_Energy_ev	-11996.92966
PM7_Dipole_Debye	4.79015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.924
PM7_LUMO_Energy_ev	3.617
PM7_COSMO_Area_square_ang	185.48
PM7_COSMO_Volue_cubic_ang	183.37
PM7_Electron_Affinity_ev	-3.617
PM7_Ionization_Energy_ev	5.924
PM7_Energy_Gap_ev	9.541
PM7_Global_Hardness_ev	4.7705
PM7_Global_Softness_ev	0.2096216329525207
PM7_Chemical_Potential_ev	-1.1535
PM7_Electronigativity_ev	1.1535
PM7_Back_Donation_Energy_ev	-1.192625
PM7_Electrophilicity_ev	0.13945731579499004
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate
SMILES	C(=O)(C(=O)[O-])NCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CNC(=O)C(=O)O
InChI	1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/fC5H7N2O5/h6-7H/q-1
InChI_3D	1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p+1/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,3,2,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCN+NOOOO-O-HHHHHHH/rB:s1;;;s3s4;s5;s1s4;d1;d2;d3;s2;s3;s4;s4;s5;s6;s6;s7;s6;/rC:;-.5,-.866,0;-.366,3.0981,0;0,1.7321,0;-.866,2.2321,0;-1.7321,2.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.634,3.0981,0;0,-1.7321,0;-.866,3.9641,0;.25,2.1651,0;.433,1.4821,0;-1.116,1.799,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1,.866,0;-2.1651,2.9821,0;
Duplicates	ChEBI16399_p7;ChEBI57758;ChEBI173808_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p7.sdf