CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194817 (108002)

Formula C₁₁H₉N₃

MW 183.21

InChIKey LUSFCTSUDCCYLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

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 1.43

logP 1.80308

PSA 41.61

MR 52.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.67873

PM7_Total_Energy_ev -2029.54056

PM7_Electronic_Energy_ev -11374.61289

PM7_Dipole_Debye 5.07508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 222.72

PM7_COSMO_Volue_cubic_ang 231.54

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 3.502102101038716

OPENEYE_Name 4-(imidazol-1-ylmethyl)benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2ccnc2

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1

InChI 1/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2

InChI_3D 1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2

AuxInfo 1/0/N:2,3,4,5,6,7,1,11,8,9,10,12,13,14/E:(1,2)(3,4)/rA:23nCCCCCCCCCCCNNNHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s10;t1;s6d8;s7s8s11;s2;s3;s4;s5;s6;s7;s8;s11;s11;/rC:.493,6.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;.4992,2.5426,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates ChEBI194817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194817.sdf

Formula	C₁₁H₉N₃
MW	183.21
InChIKey	LUSFCTSUDCCYLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
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	1.43
logP	1.80308
PSA	41.61
MR	52.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.67873
PM7_Total_Energy_ev	-2029.54056
PM7_Electronic_Energy_ev	-11374.61289
PM7_Dipole_Debye	5.07508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	222.72
PM7_COSMO_Volue_cubic_ang	231.54
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	3.502102101038716
OPENEYE_Name	4-(imidazol-1-ylmethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2ccnc2
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1
InChI	1/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
InChI_3D	1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
AuxInfo	1/0/N:2,3,4,5,6,7,1,11,8,9,10,12,13,14/E:(1,2)(3,4)/rA:23nCCCCCCCCCCCNNNHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s10;t1;s6d8;s7s8s11;s2;s3;s4;s5;s6;s7;s8;s11;s11;/rC:.493,6.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;.4992,2.5426,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	ChEBI194817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194817.sdf