CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16934_p7 (6011)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey BXRLWGXPSRYJDZ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.51

logP -1.40482

PSA 88.73

MR 26.8279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.70567

PM7_Total_Energy_ev -1533.84566

PM7_Electronic_Energy_ev -6145.4715

PM7_Dipole_Debye 11.84694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 145.04

PM7_COSMO_Volue_cubic_ang 136.24

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 2.5367240881928703

OPENEYE_Name (2~{S})-2-azaniumyl-3-cyano-propanoate

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

Canonical_SMILES OC(=O)[C@@H]([NH3+])CC#N

InChI 1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/f/h6H

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

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:m/E:m/rA:14cCCCCNN+OO-HHHHHH/rB:;s1;s2s3;t1;s4;d2;s2;s3;s3;s4;s6;s6;s6;/rC:;2,1,0;1,0,0;1,1,0;-1,0,0;1,2,0;2.5,.134,0;2.5,1.866,0;1,-.5,0;1.5,0,0;.5,1,0;.5,2,0;1.5,2,0;1,2.5,0;

Duplicates ChEBI16934_p7;ChEBI57954_p7;ChEBI77860;ChEBI132546_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p7.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	BXRLWGXPSRYJDZ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.51
logP	-1.40482
PSA	88.73
MR	26.8279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.70567
PM7_Total_Energy_ev	-1533.84566
PM7_Electronic_Energy_ev	-6145.4715
PM7_Dipole_Debye	11.84694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	145.04
PM7_COSMO_Volue_cubic_ang	136.24
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	2.5367240881928703
OPENEYE_Name	(2~{S})-2-azaniumyl-3-cyano-propanoate
SMILES	C(#N)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CC#N
InChI	1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/f/h6H
InChI_3D	1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:m/E:m/rA:14cCCCCNN+OO-HHHHHH/rB:;s1;s2s3;t1;s4;d2;s2;s3;s3;s4;s6;s6;s6;/rC:;2,1,0;1,0,0;1,1,0;-1,0,0;1,2,0;2.5,.134,0;2.5,1.866,0;1,-.5,0;1.5,0,0;.5,1,0;.5,2,0;1.5,2,0;1,2.5,0;
Duplicates	ChEBI16934_p7;ChEBI57954_p7;ChEBI77860;ChEBI132546_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16934_p7.sdf