CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194812 (107997)

Formula C₇H₈N₂

MW 120.15

InChIKey IYOLJLGYJMJLSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 4

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 0.59

logP 1.40178

PSA 28.72

MR 35.057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.2813

PM7_Total_Energy_ev -1338.97844

PM7_Electronic_Energy_ev -6305.67935

PM7_Dipole_Debye 4.53844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 164.9

PM7_COSMO_Volue_cubic_ang 162.38

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 9.898

PM7_Global_Hardness_ev 4.949

PM7_Global_Softness_ev 0.2020610224287735

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.23725

PM7_Electrophilicity_ev 1.7669351384118004

OPENEYE_Name 3-pyrrol-1-ylpropanenitrile

SMILES C(#N)CCn1cccc1

Canonical_SMILES N#CCCn1cccc1

InChI 1/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2

InChI_3D 1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2

AuxInfo 1/0/N:2,3,6,1,4,5,7,8,9/E:(1,2)(5,6)/rA:17nCCCCCCCNNHHHHHHHH/rB:;s2;d2;d3;s1;s6;t1;s4s5s7;s2;s3;s4;s5;s6;s6;s7;s7;/rC:.4962,4.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates ChEBI194812

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194812.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	IYOLJLGYJMJLSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	4
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	0.59
logP	1.40178
PSA	28.72
MR	35.057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.2813
PM7_Total_Energy_ev	-1338.97844
PM7_Electronic_Energy_ev	-6305.67935
PM7_Dipole_Debye	4.53844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	164.9
PM7_COSMO_Volue_cubic_ang	162.38
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	9.898
PM7_Global_Hardness_ev	4.949
PM7_Global_Softness_ev	0.2020610224287735
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.23725
PM7_Electrophilicity_ev	1.7669351384118004
OPENEYE_Name	3-pyrrol-1-ylpropanenitrile
SMILES	C(#N)CCn1cccc1
Canonical_SMILES	N#CCCn1cccc1
InChI	1/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
InChI_3D	1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
AuxInfo	1/0/N:2,3,6,1,4,5,7,8,9/E:(1,2)(5,6)/rA:17nCCCCCCCNNHHHHHHHH/rB:;s2;d2;d3;s1;s6;t1;s4s5s7;s2;s3;s4;s5;s6;s6;s7;s7;/rC:.4962,4.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	ChEBI194812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194812.sdf