CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194870 (108058)

Formula C₇H₉N₃

MW 135.17

InChIKey SESYNEDUKZDRJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

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 0.21

logP 1.10518

PSA 41.61

MR 37.818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.39656

PM7_Total_Energy_ev -1538.8991

PM7_Electronic_Energy_ev -7729.72764

PM7_Dipole_Debye 5.64412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev 0.547

PM7_COSMO_Area_square_ang 176.56

PM7_COSMO_Volue_cubic_ang 177.62

PM7_Electron_Affinity_ev -0.547

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 9.939

PM7_Global_Hardness_ev 4.9695

PM7_Global_Softness_ev 0.20122748767481638

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -1.242375

PM7_Electrophilicity_ev 1.967854537679847

OPENEYE_Name 3-(2-methylimidazol-1-yl)propanenitrile

SMILES C(#N)CCn1ccnc1C

Canonical_SMILES Cc1nccn1CCC#N

InChI 1/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3

InChI_3D 1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3

AuxInfo 1/0/N:5,6,1,2,7,3,4,8,9,10/rA:19nCCCCCCCNNNHHHHHHHHH/rB:;d2;;s4;s1;s6;t1;s2d4;s3s4s7;s2;s3;s5;s5;s5;s6;s6;s7;s7;/rC:.4961,4.5426,0;;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4976,3.5426,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9976,3.5434,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates ChEBI194870

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194870.sdf

Formula	C₇H₉N₃
MW	135.17
InChIKey	SESYNEDUKZDRJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
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	0.21
logP	1.10518
PSA	41.61
MR	37.818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.39656
PM7_Total_Energy_ev	-1538.8991
PM7_Electronic_Energy_ev	-7729.72764
PM7_Dipole_Debye	5.64412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	0.547
PM7_COSMO_Area_square_ang	176.56
PM7_COSMO_Volue_cubic_ang	177.62
PM7_Electron_Affinity_ev	-0.547
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	9.939
PM7_Global_Hardness_ev	4.9695
PM7_Global_Softness_ev	0.20122748767481638
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-1.242375
PM7_Electrophilicity_ev	1.967854537679847
OPENEYE_Name	3-(2-methylimidazol-1-yl)propanenitrile
SMILES	C(#N)CCn1ccnc1C
Canonical_SMILES	Cc1nccn1CCC#N
InChI	1/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
InChI_3D	1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
AuxInfo	1/0/N:5,6,1,2,7,3,4,8,9,10/rA:19nCCCCCCCNNNHHHHHHHHH/rB:;d2;;s4;s1;s6;t1;s2d4;s3s4s7;s2;s3;s5;s5;s5;s6;s6;s7;s7;/rC:.4961,4.5426,0;;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4976,3.5426,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9976,3.5434,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	ChEBI194870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194870.sdf