CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35558 (11556)

Formula C₄H₅N

MW 67.09

InChIKey JZIBVTUXIVIFGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.0626

PSA 12.36

MR 25.765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.47244

PM7_Total_Energy_ev -743.56156

PM7_Electronic_Energy_ev -2659.2316

PM7_Dipole_Debye 2.57301

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 104.26

PM7_COSMO_Volue_cubic_ang 90.22

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 10.382

PM7_Global_Hardness_ev 5.191

PM7_Global_Softness_ev 0.19264110961279138

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -1.29775

PM7_Electrophilicity_ev 2.749725390098247

OPENEYE_Name 2~{H}-pyrrole

SMILES C1=CCN=C1

Canonical_SMILES C1C=CC=N1

InChI 1/C4H5N/c1-2-4-5-3-1/h1-3H,4H2

InChI_3D 1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2

AuxInfo 1/0/N:1,2,3,4,5/rA:10nCCCCNHHHHH/rB:d1;s1;s2;d3s4;s1;s2;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI35558

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35558.sdf

Formula	C₄H₅N
MW	67.09
InChIKey	JZIBVTUXIVIFGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.0626
PSA	12.36
MR	25.765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.47244
PM7_Total_Energy_ev	-743.56156
PM7_Electronic_Energy_ev	-2659.2316
PM7_Dipole_Debye	2.57301
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	104.26
PM7_COSMO_Volue_cubic_ang	90.22
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	10.382
PM7_Global_Hardness_ev	5.191
PM7_Global_Softness_ev	0.19264110961279138
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-1.29775
PM7_Electrophilicity_ev	2.749725390098247
OPENEYE_Name	2~{H}-pyrrole
SMILES	C1=CCN=C1
Canonical_SMILES	C1C=CC=N1
InChI	1/C4H5N/c1-2-4-5-3-1/h1-3H,4H2
InChI_3D	1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2
AuxInfo	1/0/N:1,2,3,4,5/rA:10nCCCCNHHHHH/rB:d1;s1;s2;d3s4;s1;s2;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI35558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35558.sdf