CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28474_s0 (8235)

Formula C₅H₈N₂O₂

MW 128.13

InChIKey DXWQLTOXWVWMOH-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.40238

PSA 87.11

MR 30.3772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.73444

PM7_Total_Energy_ev -1685.10958

PM7_Electronic_Energy_ev -7195.94713

PM7_Dipole_Debye 1.43988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.848

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 167.34

PM7_COSMO_Volue_cubic_ang 160.28

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 10.848

PM7_Energy_Gap_ev 11.351

PM7_Global_Hardness_ev 5.6755

PM7_Global_Softness_ev 0.1761959298740199

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.418875

PM7_Electrophilicity_ev 2.357039578010748

OPENEYE_Name (4~{S})-4-amino-4-cyano-butanoic acid

SMILES C(#N)C(CCC(=O)O)N

Canonical_SMILES N[C@H](C#N)CCC(=O)O

InChI 1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:4,3,1,5,2,6,7,8,9/E:(8,9)/F:4,3,1,5,2,6,7,9,8/rA:17cCCCCCNNOOHHHHHHHH/rB:;s2;s3;s1s4;t1;s5;d2;s2;s3;s3;s4;s4;s5;s7;s7;s9;/rC:;1,-3,0;1,-2,0;1,-1,0;1,0,0;-1,0,0;1,1,0;.134,-3.5,0;1.866,-3.5,0;.5,-2,0;1.5,-2,0;.5,-1,0;1.5,-1,0;1.5,0,0;1.433,1.25,0;.567,1.25,0;1.866,-4,0;

Duplicates ChEBI28474_s0;ChEBI50614;ChEBI50615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28474_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28474_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28474_s0.sdf

Formula	C₅H₈N₂O₂
MW	128.13
InChIKey	DXWQLTOXWVWMOH-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.40238
PSA	87.11
MR	30.3772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.73444
PM7_Total_Energy_ev	-1685.10958
PM7_Electronic_Energy_ev	-7195.94713
PM7_Dipole_Debye	1.43988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.848
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	167.34
PM7_COSMO_Volue_cubic_ang	160.28
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	10.848
PM7_Energy_Gap_ev	11.351
PM7_Global_Hardness_ev	5.6755
PM7_Global_Softness_ev	0.1761959298740199
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.418875
PM7_Electrophilicity_ev	2.357039578010748
OPENEYE_Name	(4~{S})-4-amino-4-cyano-butanoic acid
SMILES	C(#N)C(CCC(=O)O)N
Canonical_SMILES	N[C@H](C#N)CCC(=O)O
InChI	1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:4,3,1,5,2,6,7,8,9/E:(8,9)/F:4,3,1,5,2,6,7,9,8/rA:17cCCCCCNNOOHHHHHHHH/rB:;s2;s3;s1s4;t1;s5;d2;s2;s3;s3;s4;s4;s5;s7;s7;s9;/rC:;1,-3,0;1,-2,0;1,-1,0;1,0,0;-1,0,0;1,1,0;.134,-3.5,0;1.866,-3.5,0;.5,-2,0;1.5,-2,0;.5,-1,0;1.5,-1,0;1.5,0,0;1.433,1.25,0;.567,1.25,0;1.866,-4,0;
Duplicates	ChEBI28474_s0;ChEBI50614;ChEBI50615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28474_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28474_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28474_s0.sdf