CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27578_s0_p0 (7692)

Formula C₅H₈N₂O₂

MW 128.13

InChIKey VZSTVUJXUYNIOQ-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 4

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 -3.73

logP 0.40238

PSA 87.11

MR 30.3772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.83821

PM7_Total_Energy_ev -1685.10115

PM7_Electronic_Energy_ev -7429.62332

PM7_Dipole_Debye 3.33591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 161.77

PM7_COSMO_Volue_cubic_ang 160.11

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 10.753

PM7_Global_Hardness_ev 5.3765

PM7_Global_Softness_ev 0.18599460615642147

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.344125

PM7_Electrophilicity_ev 2.559821654422022

OPENEYE_Name (2~{R})-2-amino-4-cyano-butanoic acid

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

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

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

InChI_3D 1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:3,4,1,5,2,6,7,9,8/rA:17cCCCCCNNOOHHHHHHHH/rB:;s1;s3;s2s4;t1;s5;d2;s2;s3;s3;s4;s4;s5;s7;s7;s9;/rC:;3,1,0;1,0,0;2,0,0;3,0,0;-1,0,0;4,0,0;3.866,1.5,0;2.134,1.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,-.5,0;4.25,.433,0;4.25,-.433,0;2.134,2,0;

Duplicates ChEBI27578_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p0.sdf

Formula	C₅H₈N₂O₂
MW	128.13
InChIKey	VZSTVUJXUYNIOQ-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	4
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	-3.73
logP	0.40238
PSA	87.11
MR	30.3772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.83821
PM7_Total_Energy_ev	-1685.10115
PM7_Electronic_Energy_ev	-7429.62332
PM7_Dipole_Debye	3.33591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	161.77
PM7_COSMO_Volue_cubic_ang	160.11
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	10.753
PM7_Global_Hardness_ev	5.3765
PM7_Global_Softness_ev	0.18599460615642147
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.344125
PM7_Electrophilicity_ev	2.559821654422022
OPENEYE_Name	(2~{R})-2-amino-4-cyano-butanoic acid
SMILES	C(#N)CCC(C(=O)O)N
Canonical_SMILES	N[C@@H](C(=O)O)CCC#N
InChI	1/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:3,4,1,5,2,6,7,9,8/rA:17cCCCCCNNOOHHHHHHHH/rB:;s1;s3;s2s4;t1;s5;d2;s2;s3;s3;s4;s4;s5;s7;s7;s9;/rC:;3,1,0;1,0,0;2,0,0;3,0,0;-1,0,0;4,0,0;3.866,1.5,0;2.134,1.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,-.5,0;4.25,.433,0;4.25,-.433,0;2.134,2,0;
Duplicates	ChEBI27578_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p0.sdf