CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35557_t0 (11555)

Formula C₄H₅N

MW 67.09

InChIKey VXIKDBJPBRMXBP-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 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.4102

PSA 12.36

MR 25.765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.33007

PM7_Total_Energy_ev -743.52504

PM7_Electronic_Energy_ev -2669.28536

PM7_Dipole_Debye 2.94303

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 103.98

PM7_COSMO_Volue_cubic_ang 89.92

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.6888922320601254

OPENEYE_Name 3~{H}-pyrrole

SMILES C1=CN=CC1

Canonical_SMILES C1=CCC=N1

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

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

AuxInfo 1/0/N:1,4,2,3,5/rA:10nCCCCNHHHHH/rB:d1;;s1s3;s2d3;s1;s2;s3;s4;s4;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4904,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI35557_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35557_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35557_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35557_t0.sdf

Formula	C₄H₅N
MW	67.09
InChIKey	VXIKDBJPBRMXBP-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	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.4102
PSA	12.36
MR	25.765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.33007
PM7_Total_Energy_ev	-743.52504
PM7_Electronic_Energy_ev	-2669.28536
PM7_Dipole_Debye	2.94303
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	103.98
PM7_COSMO_Volue_cubic_ang	89.92
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.6888922320601254
OPENEYE_Name	3~{H}-pyrrole
SMILES	C1=CN=CC1
Canonical_SMILES	C1=CCC=N1
InChI	1/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2
InChI_3D	1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2
AuxInfo	1/0/N:1,4,2,3,5/rA:10nCCCCNHHHHH/rB:d1;;s1s3;s2d3;s1;s2;s3;s4;s4;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4904,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI35557_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35557_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35557_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35557_t0.sdf