CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16028_p0 (5347)

Formula C₄H₉N₂O₂

MW 117.13

InChIKey OGNSCSPNOLGXSM-LBUMFYCFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP 0.1477

PSA 89.34

MR 28.5286

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.53212

PM7_Total_Energy_ev -1577.92101

PM7_Electronic_Energy_ev -6763.98505

PM7_Dipole_Debye 6.40554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.591

PM7_LUMO_Energy_ev 6.638

PM7_COSMO_Area_square_ang 152.09

PM7_COSMO_Volue_cubic_ang 147.02

PM7_Electron_Affinity_ev -6.638

PM7_Ionization_Energy_ev 4.591

PM7_Energy_Gap_ev 11.229

PM7_Global_Hardness_ev 5.6145

PM7_Global_Softness_ev 0.1781102502449016

PM7_Chemical_Potential_ev 1.0235

PM7_Electronigativity_ev -1.0235

PM7_Back_Donation_Energy_ev -1.403625

PM7_Electrophilicity_ev 0.09328989669605486

OPENEYE_Name (2~{S})-2,4-diaminobutanoate

SMILES C(=O)(C(CCN)N)[O-]

Canonical_SMILES N[C@H](C(=O)O)CCN

InChI 1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/fC4H9N2O2/q-1

InChI_3D 1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:m/E:m/rA:17cCCCCNNO-OHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;d1;s2;s2;s3;s3;s4;s5;s5;s6;s6;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.5311,-2.116,0;2.0981,-2.866,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI16028_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16028_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16028_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16028_p0.sdf

Formula	C₄H₉N₂O₂
MW	117.13
InChIKey	OGNSCSPNOLGXSM-LBUMFYCFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	0.1477
PSA	89.34
MR	28.5286
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.53212
PM7_Total_Energy_ev	-1577.92101
PM7_Electronic_Energy_ev	-6763.98505
PM7_Dipole_Debye	6.40554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.591
PM7_LUMO_Energy_ev	6.638
PM7_COSMO_Area_square_ang	152.09
PM7_COSMO_Volue_cubic_ang	147.02
PM7_Electron_Affinity_ev	-6.638
PM7_Ionization_Energy_ev	4.591
PM7_Energy_Gap_ev	11.229
PM7_Global_Hardness_ev	5.6145
PM7_Global_Softness_ev	0.1781102502449016
PM7_Chemical_Potential_ev	1.0235
PM7_Electronigativity_ev	-1.0235
PM7_Back_Donation_Energy_ev	-1.403625
PM7_Electrophilicity_ev	0.09328989669605486
OPENEYE_Name	(2~{S})-2,4-diaminobutanoate
SMILES	C(=O)(C(CCN)N)[O-]
Canonical_SMILES	N[C@H](C(=O)O)CCN
InChI	1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/fC4H9N2O2/q-1
InChI_3D	1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:m/E:m/rA:17cCCCCNNO-OHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;d1;s2;s2;s3;s3;s4;s5;s5;s6;s6;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.5311,-2.116,0;2.0981,-2.866,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI16028_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16028_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16028_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16028_p0.sdf