CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27578_s0_p7 (7693)

Formula C₅H₈N₂O₂

MW 128.13

InChIKey VZSTVUJXUYNIOQ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -1.01472

PSA 88.73

MR 31.6349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.61603

PM7_Total_Energy_ev -1684.05253

PM7_Electronic_Energy_ev -7414.21112

PM7_Dipole_Debye 9.63391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 161.68

PM7_COSMO_Volue_cubic_ang 158.17

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 9.873

PM7_Global_Hardness_ev 4.9365

PM7_Global_Softness_ev 0.20257267294641954

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.234125

PM7_Electrophilicity_ev 2.2896050086093385

OPENEYE_Name (2~{R})-2-azaniumyl-4-cyano-butanoate

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

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

InChI 1/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCCNN+OO-HHHHHHHH/rB:;s1;s3;s2s4;t1;s5;d2;s2;s3;s3;s4;s4;s5;s7;s7;s7;/rC:;3,-1,0;1,0,0;2,0,0;3,0,0;-1,0,0;4,0,0;2.134,-1.5,0;3.866,-1.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;4,.5,0;4,-.5,0;4.5,0,0;

Duplicates ChEBI27578_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p7.sdf

Formula	C₅H₈N₂O₂
MW	128.13
InChIKey	VZSTVUJXUYNIOQ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-1.01472
PSA	88.73
MR	31.6349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.61603
PM7_Total_Energy_ev	-1684.05253
PM7_Electronic_Energy_ev	-7414.21112
PM7_Dipole_Debye	9.63391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	161.68
PM7_COSMO_Volue_cubic_ang	158.17
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	9.873
PM7_Global_Hardness_ev	4.9365
PM7_Global_Softness_ev	0.20257267294641954
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.234125
PM7_Electrophilicity_ev	2.2896050086093385
OPENEYE_Name	(2~{R})-2-azaniumyl-4-cyano-butanoate
SMILES	C(#N)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H]([NH3+])CCC#N
InChI	1/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p+1/t4-/m1/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCCNN+OO-HHHHHHHH/rB:;s1;s3;s2s4;t1;s5;d2;s2;s3;s3;s4;s4;s5;s7;s7;s7;/rC:;3,-1,0;1,0,0;2,0,0;3,0,0;-1,0,0;4,0,0;2.134,-1.5,0;3.866,-1.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;4,.5,0;4,-.5,0;4.5,0,0;
Duplicates	ChEBI27578_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27578_s0_p7.sdf