CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177925 (94139)

Formula C₁₂H₁₄N₂

MW 186.26

InChIKey MEBVSLLKZSAIGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

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 2.75

logP 2.61358

PSA 27.03

MR 60.606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.92913

PM7_Total_Energy_ev -2034.51385

PM7_Electronic_Energy_ev -12835.19693

PM7_Dipole_Debye 4.66491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 223.85

PM7_COSMO_Volue_cubic_ang 246.4

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.571387900801603

OPENEYE_Name 2-(1-piperidyl)benzonitrile

SMILES C(#N)c1ccccc1N2CCCCC2

Canonical_SMILES N#Cc1ccccc1N1CCCCC1

InChI 1/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2

InChI_3D 1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2

AuxInfo 1/0/N:8,2,3,9,10,4,5,11,12,1,6,7,13,14/E:(4,5)(8,9)/rA:28nCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;s8;s8;s9;s10;t1;s7s11s12;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-1.735,3.0207,0;0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6025,2.5232,0;0,2.0104,0;0,5.5208,0;1.3001,4.7739,0;-1.3002,4.7739,0;1.3012,3.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI177925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177925.sdf

Formula	C₁₂H₁₄N₂
MW	186.26
InChIKey	MEBVSLLKZSAIGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
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	2.75
logP	2.61358
PSA	27.03
MR	60.606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.92913
PM7_Total_Energy_ev	-2034.51385
PM7_Electronic_Energy_ev	-12835.19693
PM7_Dipole_Debye	4.66491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	223.85
PM7_COSMO_Volue_cubic_ang	246.4
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.571387900801603
OPENEYE_Name	2-(1-piperidyl)benzonitrile
SMILES	C(#N)c1ccccc1N2CCCCC2
Canonical_SMILES	N#Cc1ccccc1N1CCCCC1
InChI	1/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
InChI_3D	1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
AuxInfo	1/0/N:8,2,3,9,10,4,5,11,12,1,6,7,13,14/E:(4,5)(8,9)/rA:28nCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;s8;s8;s9;s10;t1;s7s11s12;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-1.735,3.0207,0;0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6025,2.5232,0;0,2.0104,0;0,5.5208,0;1.3001,4.7739,0;-1.3002,4.7739,0;1.3012,3.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI177925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177925.sdf