CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195079 (108274)

Formula C₁₁H₁₃N₃

MW 187.24

InChIKey IUXFRKMLWJPBRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

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 1.5

logP 2.00858

PSA 39.92

MR 58.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.70526

PM7_Total_Energy_ev -2084.02978

PM7_Electronic_Energy_ev -12912.43292

PM7_Dipole_Debye 6.66703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 220.3

PM7_COSMO_Volue_cubic_ang 241.04

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.9717064187891973

OPENEYE_Name 3-(1-piperidyl)pyridine-2-carbonitrile

SMILES C(#N)c1c(cccn1)N2CCCCC2

Canonical_SMILES N#Cc1ncccc1N1CCCCC1

InChI 1/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2

InChI_3D 1S/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2

AuxInfo 1/0/N:7,8,9,2,3,4,10,11,1,5,6,12,13,14/E:(2,3)(7,8)/rA:27nCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d2;s2;s1;s3d5;;s7;s7;s8;s9;t1;d4s5;s6s10s11;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4724,-1.0115,0;2.6071,-1.5128,0;3.4768,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;2.6025,2.4976,0;0,2.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.965,-.9258,0;3.6432,-1.4814,0;2.9287,-1.8956,0;2.2855,-1.8956,0;3.6489,.458,0;3.9689,-.0999,0;1.5665,-1.4788,0;1.2447,-.9233,0;2.2876,.8772,0;2.9297,.8743,0;

Duplicates ChEBI195079

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195079.sdf

Formula	C₁₁H₁₃N₃
MW	187.24
InChIKey	IUXFRKMLWJPBRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
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	1.5
logP	2.00858
PSA	39.92
MR	58.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.70526
PM7_Total_Energy_ev	-2084.02978
PM7_Electronic_Energy_ev	-12912.43292
PM7_Dipole_Debye	6.66703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	220.3
PM7_COSMO_Volue_cubic_ang	241.04
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.9717064187891973
OPENEYE_Name	3-(1-piperidyl)pyridine-2-carbonitrile
SMILES	C(#N)c1c(cccn1)N2CCCCC2
Canonical_SMILES	N#Cc1ncccc1N1CCCCC1
InChI	1/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
InChI_3D	1S/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
AuxInfo	1/0/N:7,8,9,2,3,4,10,11,1,5,6,12,13,14/E:(2,3)(7,8)/rA:27nCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d2;s2;s1;s3d5;;s7;s7;s8;s9;t1;d4s5;s6s10s11;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4724,-1.0115,0;2.6071,-1.5128,0;3.4768,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;2.6025,2.4976,0;0,2.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.965,-.9258,0;3.6432,-1.4814,0;2.9287,-1.8956,0;2.2855,-1.8956,0;3.6489,.458,0;3.9689,-.0999,0;1.5665,-1.4788,0;1.2447,-.9233,0;2.2876,.8772,0;2.9297,.8743,0;
Duplicates	ChEBI195079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195079.sdf