CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15970_p7 (5312)

Formula C₄H₈N₂O₄

MW 148.12

InChIKey MYFVWSDZEBSNKM-HLIGSOASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.3

logP -1.5229

PSA 117.26

MR 31.4603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.86732

PM7_Total_Energy_ev -2152.98968

PM7_Electronic_Energy_ev -9778.96862

PM7_Dipole_Debye 11.54962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 163.96

PM7_COSMO_Volue_cubic_ang 158.52

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 9.43

PM7_Global_Hardness_ev 4.715

PM7_Global_Softness_ev 0.21208907741251326

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.17875

PM7_Electrophilicity_ev 2.4330965005302225

OPENEYE_Name (2~{S})-2-azaniumyl-3-carbamoyloxy-propanoate

SMILES C(=O)(C(COC(=O)N)[NH3+])[O-]

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

InChI 1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h5H,6H2

InChI_3D 1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,9,8,10/E:(7,8)/F:m/E:m/rA:18cCCCCNN+OOO-OHHHHHHHH/rB:;;s1s3;s2;s4;d1;d2;s1;s2s3;s3;s3;s4;s5;s5;s6;s6;s6;/rC:;2.0981,-1.366,0;.366,-1.366,0;-.5,-.866,0;2.9641,-1.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;3.3971,-1.616,0;2.9641,-2.366,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI15970_p7;ChEBI57594

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p7.sdf

Formula	C₄H₈N₂O₄
MW	148.12
InChIKey	MYFVWSDZEBSNKM-HLIGSOASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.3
logP	-1.5229
PSA	117.26
MR	31.4603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.86732
PM7_Total_Energy_ev	-2152.98968
PM7_Electronic_Energy_ev	-9778.96862
PM7_Dipole_Debye	11.54962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	163.96
PM7_COSMO_Volue_cubic_ang	158.52
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	9.43
PM7_Global_Hardness_ev	4.715
PM7_Global_Softness_ev	0.21208907741251326
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.17875
PM7_Electrophilicity_ev	2.4330965005302225
OPENEYE_Name	(2~{S})-2-azaniumyl-3-carbamoyloxy-propanoate
SMILES	C(=O)(C(COC(=O)N)[NH3+])[O-]
Canonical_SMILES	NC(=O)OC[C@@H](C(=O)O)[NH3+]
InChI	1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h5H,6H2
InChI_3D	1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,9,8,10/E:(7,8)/F:m/E:m/rA:18cCCCCNN+OOO-OHHHHHHHH/rB:;;s1s3;s2;s4;d1;d2;s1;s2s3;s3;s3;s4;s5;s5;s6;s6;s6;/rC:;2.0981,-1.366,0;.366,-1.366,0;-.5,-.866,0;2.9641,-1.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;3.3971,-1.616,0;2.9641,-2.366,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI15970_p7;ChEBI57594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p7.sdf