CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16934_p0 (6010)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey BXRLWGXPSRYJDZ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

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 -4.22

logP 0.01228

PSA 87.11

MR 25.5702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.46966

PM7_Total_Energy_ev -1535.08872

PM7_Electronic_Energy_ev -6154.49032

PM7_Dipole_Debye 2.53048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 145.76

PM7_COSMO_Volue_cubic_ang 139.09

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 10.787

PM7_Global_Hardness_ev 5.3935

PM7_Global_Softness_ev 0.18540836191712246

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -1.348375

PM7_Electrophilicity_ev 2.7288449290813017

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

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

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

InChI 1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:3,1,4,2,5,6,8,7/rA:14cCCCCNNOOHHHHHH/rB:;s1;s2s3;t1;s4;d2;s2;s3;s3;s4;s6;s6;s8;/rC:;2,1,0;1,0,0;2,0,0;-1,0,0;3,0,0;2.866,1.5,0;1.134,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;3.25,.433,0;3.25,-.433,0;1.134,2,0;

Duplicates ChEBI16934_p0;ChEBI132546_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p0.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	BXRLWGXPSRYJDZ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
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	-4.22
logP	0.01228
PSA	87.11
MR	25.5702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.46966
PM7_Total_Energy_ev	-1535.08872
PM7_Electronic_Energy_ev	-6154.49032
PM7_Dipole_Debye	2.53048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	145.76
PM7_COSMO_Volue_cubic_ang	139.09
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	10.787
PM7_Global_Hardness_ev	5.3935
PM7_Global_Softness_ev	0.18540836191712246
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-1.348375
PM7_Electrophilicity_ev	2.7288449290813017
OPENEYE_Name	(2~{S})-2-amino-3-cyano-propanoic acid
SMILES	C(#N)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CC#N
InChI	1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:3,1,4,2,5,6,8,7/rA:14cCCCCNNOOHHHHHH/rB:;s1;s2s3;t1;s4;d2;s2;s3;s3;s4;s6;s6;s8;/rC:;2,1,0;1,0,0;2,0,0;-1,0,0;3,0,0;2.866,1.5,0;1.134,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;3.25,.433,0;3.25,-.433,0;1.134,2,0;
Duplicates	ChEBI16934_p0;ChEBI132546_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p0.sdf