CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15970_p0 (5311)

Formula C₄H₈N₂O₄

MW 148.12

InChIKey MYFVWSDZEBSNKM-KOOMONESNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.01

logP -0.1058

PSA 115.64

MR 30.2026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.18211

PM7_Total_Energy_ev -2153.58637

PM7_Electronic_Energy_ev -9605.9676

PM7_Dipole_Debye 3.77075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 170.69

PM7_COSMO_Volue_cubic_ang 164.77

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 10.856

PM7_Global_Hardness_ev 5.428

PM7_Global_Softness_ev 0.18422991893883567

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.357

PM7_Electrophilicity_ev 2.499417925571113

OPENEYE_Name (2~{S})-2-amino-3-carbamoyloxy-propanoic acid

SMILES C(=O)(C(COC(=O)N)N)O

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

InChI 1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2

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

AuxInfo 1/1/N:3,4,1,2,6,5,7,9,8,10/E:(7,8)/F:3,4,1,2,6,5,9,7,8,10/rA:18cCCCCNNOOOOHHHHHHHH/rB:;;s1s3;s2;s4;d1;d2;s1;s2s3;s3;s3;s4;s5;s5;s6;s6;s9;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI15970_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p0.sdf

Formula	C₄H₈N₂O₄
MW	148.12
InChIKey	MYFVWSDZEBSNKM-KOOMONESNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.01
logP	-0.1058
PSA	115.64
MR	30.2026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.18211
PM7_Total_Energy_ev	-2153.58637
PM7_Electronic_Energy_ev	-9605.9676
PM7_Dipole_Debye	3.77075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	170.69
PM7_COSMO_Volue_cubic_ang	164.77
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	10.856
PM7_Global_Hardness_ev	5.428
PM7_Global_Softness_ev	0.18422991893883567
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.357
PM7_Electrophilicity_ev	2.499417925571113
OPENEYE_Name	(2~{S})-2-amino-3-carbamoyloxy-propanoic acid
SMILES	C(=O)(C(COC(=O)N)N)O
Canonical_SMILES	NC(=O)OC[C@@H](C(=O)O)N
InChI	1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2
InChI_3D	1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,9,8,10/E:(7,8)/F:3,4,1,2,6,5,9,7,8,10/rA:18cCCCCNNOOOOHHHHHHHH/rB:;;s1s3;s2;s4;d1;d2;s1;s2s3;s3;s3;s4;s5;s5;s6;s6;s9;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI15970_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15970_p0.sdf