CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195083 (108278)

Formula C₅H₈N₂

MW 96.13

InChIKey QJRYYOWARFCJQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.50118

PSA 27.03

MR 30.595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.74949

PM7_Total_Energy_ev -1093.62143

PM7_Electronic_Energy_ev -4746.13012

PM7_Dipole_Debye 5.855

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 139.86

PM7_COSMO_Volue_cubic_ang 129.6

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 10.147

PM7_Global_Hardness_ev 5.0735

PM7_Global_Softness_ev 0.19710259189908347

PM7_Chemical_Potential_ev -4.0265

PM7_Electronigativity_ev 4.0265

PM7_Back_Donation_Energy_ev -1.268375

PM7_Electrophilicity_ev 1.5977828175815512

OPENEYE_Name pyrrolidine-1-carbonitrile

SMILES C(#N)N1CCCC1

Canonical_SMILES N#CN1CCCC1

InChI 1/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2

InChI_3D 1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2

AuxInfo 1/0/N:2,3,4,5,1,6,7/E:(1,2)(3,4)/rA:15nCCCCCNNHHHHHHHH/rB:;s2;s2;s3;t1;s1s4s5;s2;s2;s3;s3;s4;s4;s5;s5;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI195083

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195083.sdf

Formula	C₅H₈N₂
MW	96.13
InChIKey	QJRYYOWARFCJQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.50118
PSA	27.03
MR	30.595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.74949
PM7_Total_Energy_ev	-1093.62143
PM7_Electronic_Energy_ev	-4746.13012
PM7_Dipole_Debye	5.855
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	139.86
PM7_COSMO_Volue_cubic_ang	129.6
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	10.147
PM7_Global_Hardness_ev	5.0735
PM7_Global_Softness_ev	0.19710259189908347
PM7_Chemical_Potential_ev	-4.0265
PM7_Electronigativity_ev	4.0265
PM7_Back_Donation_Energy_ev	-1.268375
PM7_Electrophilicity_ev	1.5977828175815512
OPENEYE_Name	pyrrolidine-1-carbonitrile
SMILES	C(#N)N1CCCC1
Canonical_SMILES	N#CN1CCCC1
InChI	1/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
InChI_3D	1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
AuxInfo	1/0/N:2,3,4,5,1,6,7/E:(1,2)(3,4)/rA:15nCCCCCNNHHHHHHHH/rB:;s2;s2;s3;t1;s1s4s5;s2;s2;s3;s3;s4;s4;s5;s5;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI195083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195083.sdf