CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18387_s0_p0_t1 (7001)

Formula C₅H₇N₂O₄

MW 159.12

InChIKey XTPIFIMCFHNJOH-DNZLMPLPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.39

logP -0.1842

PSA 124.47

MR 37.0477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.94056

PM7_Total_Energy_ev -2264.14124

PM7_Electronic_Energy_ev -10549.15098

PM7_Dipole_Debye 10.86385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.521

PM7_LUMO_Energy_ev 2.868

PM7_COSMO_Area_square_ang 170.77

PM7_COSMO_Volue_cubic_ang 169.4

PM7_Electron_Affinity_ev -2.868

PM7_Ionization_Energy_ev 5.521

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -1.3265

PM7_Electronigativity_ev 1.3265

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 0.20975113243533197

OPENEYE_Name (2~{S})-2-(aminomethyleneammonio)butanedioate

SMILES C(=[NH+]C(C(=O)[O-])CC(=O)[O-])N

Canonical_SMILES N/C=[NH][C@H](C(=O)O)CC(=O)O

InChI 1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/fC5H7N2O4/h7H,6H2/q-1

InChI_3D 1S/C5H9N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/b7-2-/t3-/m0/s1

AuxInfo 1/1/N:4,1,5,2,3,6,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:18cCCCCCNN+O-O-OOHHHHHHH/rB:;;s2;s3s4;s1;w1s5;s2;s3;d2;d3;s1;s4;s4;s5;s6;s6;s7;/rC:;1,3.4641,0;-.866,2.2321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;2,3.4641,0;-.866,3.2321,0;.5,4.3301,0;-1.7321,1.7321,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI18387_s0_p0_t1;ChEBI18387_s0_p7_t0;ChEBI18387_s0_p7_t1;ChEBI48427_s0_p0_t1;ChEBI48427_s0_p7_t0;ChEBI48427_s0_p7_t1;ChEBI58748_t0;ChEBI58748_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t1.sdf

Formula	C₅H₇N₂O₄
MW	159.12
InChIKey	XTPIFIMCFHNJOH-DNZLMPLPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.39
logP	-0.1842
PSA	124.47
MR	37.0477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.94056
PM7_Total_Energy_ev	-2264.14124
PM7_Electronic_Energy_ev	-10549.15098
PM7_Dipole_Debye	10.86385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.521
PM7_LUMO_Energy_ev	2.868
PM7_COSMO_Area_square_ang	170.77
PM7_COSMO_Volue_cubic_ang	169.4
PM7_Electron_Affinity_ev	-2.868
PM7_Ionization_Energy_ev	5.521
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-1.3265
PM7_Electronigativity_ev	1.3265
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	0.20975113243533197
OPENEYE_Name	(2~{S})-2-(aminomethyleneammonio)butanedioate
SMILES	C(=[NH+]C(C(=O)[O-])CC(=O)[O-])N
Canonical_SMILES	N/C=[NH][C@H](C(=O)O)CC(=O)O
InChI	1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/fC5H7N2O4/h7H,6H2/q-1
InChI_3D	1S/C5H9N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/b7-2-/t3-/m0/s1
AuxInfo	1/1/N:4,1,5,2,3,6,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:18cCCCCCNN+O-O-OOHHHHHHH/rB:;;s2;s3s4;s1;w1s5;s2;s3;d2;d3;s1;s4;s4;s5;s6;s6;s7;/rC:;1,3.4641,0;-.866,2.2321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;2,3.4641,0;-.866,3.2321,0;.5,4.3301,0;-1.7321,1.7321,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI18387_s0_p0_t1;ChEBI18387_s0_p7_t0;ChEBI18387_s0_p7_t1;ChEBI48427_s0_p0_t1;ChEBI48427_s0_p7_t0;ChEBI48427_s0_p7_t1;ChEBI58748_t0;ChEBI58748_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t1.sdf