CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193085_t0 (106517)

Formula C₅H₆NO₂

MW 112.11

InChIKey IRAFDPURHLLFIK-IMNRWCSMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 0.53868

PSA 61.09

MR 28.7268

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.52895

PM7_Total_Energy_ev -1472.87744

PM7_Electronic_Energy_ev -5857.20434

PM7_Dipole_Debye 9.68349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.568

PM7_LUMO_Energy_ev 5.81

PM7_COSMO_Area_square_ang 152.3

PM7_COSMO_Volue_cubic_ang 145.36

PM7_Electron_Affinity_ev -5.81

PM7_Ionization_Energy_ev 4.568

PM7_Energy_Gap_ev 10.378

PM7_Global_Hardness_ev 5.189

PM7_Global_Softness_ev 0.1927153594141453

PM7_Chemical_Potential_ev 0.621

PM7_Electronigativity_ev -0.621

PM7_Back_Donation_Energy_ev -1.29725

PM7_Electrophilicity_ev 0.0371594719599152

OPENEYE_Name (3~{R})-3-isocyanobutanoate

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

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

InChI 1/C5H7NO2/c1-4(6-2)3-5(7)8/h4H,3H2,1H3,(H,7,8)/p-1/fC5H6NO2/q-1

InChI_3D 1S/C5H8NO2/c1-4(6-2)3-5(7)8/h2,4H,3H2,1H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:3,1,4,5,2,6,7,8/E:(7,8)/F:m/E:m/CRV:2-1,6+1/rA:14cC-CCCCN+O-OHHHHHH/rB:;;s2;s3s4;t1s5;s2;d2;s3;s3;s3;s4;s4;s5;/rC:;2,2,0;2,-1,0;2,1,0;2,0,0;1,0,0;1.134,2.5,0;2.866,2.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;2.5,1,0;1.5,1,0;2.5,0,0;

Duplicates ChEBI193085_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t0.sdf

Formula	C₅H₆NO₂
MW	112.11
InChIKey	IRAFDPURHLLFIK-IMNRWCSMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	0.53868
PSA	61.09
MR	28.7268
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.52895
PM7_Total_Energy_ev	-1472.87744
PM7_Electronic_Energy_ev	-5857.20434
PM7_Dipole_Debye	9.68349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.568
PM7_LUMO_Energy_ev	5.81
PM7_COSMO_Area_square_ang	152.3
PM7_COSMO_Volue_cubic_ang	145.36
PM7_Electron_Affinity_ev	-5.81
PM7_Ionization_Energy_ev	4.568
PM7_Energy_Gap_ev	10.378
PM7_Global_Hardness_ev	5.189
PM7_Global_Softness_ev	0.1927153594141453
PM7_Chemical_Potential_ev	0.621
PM7_Electronigativity_ev	-0.621
PM7_Back_Donation_Energy_ev	-1.29725
PM7_Electrophilicity_ev	0.0371594719599152
OPENEYE_Name	(3~{R})-3-isocyanobutanoate
SMILES	[C-]#[N+]C(C)CC(=O)[O-]
Canonical_SMILES	C[C@@H]([N]#C)CC(=O)O
InChI	1/C5H7NO2/c1-4(6-2)3-5(7)8/h4H,3H2,1H3,(H,7,8)/p-1/fC5H6NO2/q-1
InChI_3D	1S/C5H8NO2/c1-4(6-2)3-5(7)8/h2,4H,3H2,1H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:3,1,4,5,2,6,7,8/E:(7,8)/F:m/E:m/CRV:2-1,6+1/rA:14cC-CCCCN+O-OHHHHHH/rB:;;s2;s3s4;t1s5;s2;d2;s3;s3;s3;s4;s4;s5;/rC:;2,2,0;2,-1,0;2,1,0;2,0,0;1,0,0;1.134,2.5,0;2.866,2.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;2.5,1,0;1.5,1,0;2.5,0,0;
Duplicates	ChEBI193085_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193085_t0.sdf