CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44079_p7 (13324)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey CFRMVEKWKKDNAH-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP -1.7915

PSA 94.04

MR 34.8876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.30618

PM7_Total_Energy_ev -2007.34748

PM7_Electronic_Energy_ev -9595.75799

PM7_Dipole_Debye 7.60512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 172.95

PM7_COSMO_Volue_cubic_ang 169.2

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.5

PM7_Global_Hardness_ev 4.75

PM7_Global_Softness_ev 0.21052631578947367

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.1875

PM7_Electrophilicity_ev 2.2976404210526318

OPENEYE_Name (2~{S})-2-azaniumyl-4-(methylamino)-4-oxo-butanoate

SMILES C(=O)(CC(C(=O)[O-])[NH3+])NC

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

InChI 1/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/f/h6-7H

InChI_3D 1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9,10/E:(9,10)/F:m/E:m/rA:20cCCCCCN+NOOO-HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s7;s6;/rC:;-1.866,-1.2321,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;-1.75,-3.0311,0;

Duplicates ChEBI44079_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p7.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	CFRMVEKWKKDNAH-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	-1.7915
PSA	94.04
MR	34.8876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.30618
PM7_Total_Energy_ev	-2007.34748
PM7_Electronic_Energy_ev	-9595.75799
PM7_Dipole_Debye	7.60512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	172.95
PM7_COSMO_Volue_cubic_ang	169.2
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.5
PM7_Global_Hardness_ev	4.75
PM7_Global_Softness_ev	0.21052631578947367
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.1875
PM7_Electrophilicity_ev	2.2976404210526318
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(methylamino)-4-oxo-butanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])NC
Canonical_SMILES	CNC(=O)C[C@H]([NH3+])C(=O)O
InChI	1/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/f/h6-7H
InChI_3D	1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9,10/E:(9,10)/F:m/E:m/rA:20cCCCCCN+NOOO-HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s7;s6;/rC:;-1.866,-1.2321,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;-1.75,-3.0311,0;
Duplicates	ChEBI44079_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p7.sdf