CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110967_p0 (11878)

Formula C₁₃H₁₅IN₂

MW 326.18

InChIKey XGJYIOOHALZHGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.71608

PSA 27.03

MR 77.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.31808

PM7_Total_Energy_ev -2394.12501

PM7_Electronic_Energy_ev -15802.57877

PM7_Dipole_Debye 3.13421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 272.93

PM7_COSMO_Volue_cubic_ang 306.42

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.6753459402985076

OPENEYE_Name 4-(4-iodophenyl)-1-methyl-piperidine-4-carbonitrile

SMILES C(#N)C1(CCN(CC1)C)c2ccc(cc2)I

Canonical_SMILES CN1CCC(CC1)(C#N)c1ccc(cc1)I

InChI 1/C13H15IN2/c1-16-8-6-13(10-15,7-9-16)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3

InChI_3D 1S/C13H15IN2/c1-16-8-6-13(10-15,7-9-16)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3

AuxInfo 1/0/N:13,2,3,4,5,8,9,10,11,1,6,7,12,16,14,15/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCCCCCCNNIHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s8;s9;s1s6s8s9;;t1;s10s11s13;s7;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:1.1236,-1.3417,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL110967_p0;CHEMBL536037_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p0.sdf

Formula	C₁₃H₁₅IN₂
MW	326.18
InChIKey	XGJYIOOHALZHGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.71608
PSA	27.03
MR	77.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.31808
PM7_Total_Energy_ev	-2394.12501
PM7_Electronic_Energy_ev	-15802.57877
PM7_Dipole_Debye	3.13421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	272.93
PM7_COSMO_Volue_cubic_ang	306.42
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.6753459402985076
OPENEYE_Name	4-(4-iodophenyl)-1-methyl-piperidine-4-carbonitrile
SMILES	C(#N)C1(CCN(CC1)C)c2ccc(cc2)I
Canonical_SMILES	CN1CCC(CC1)(C#N)c1ccc(cc1)I
InChI	1/C13H15IN2/c1-16-8-6-13(10-15,7-9-16)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3
InChI_3D	1S/C13H15IN2/c1-16-8-6-13(10-15,7-9-16)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3
AuxInfo	1/0/N:13,2,3,4,5,8,9,10,11,1,6,7,12,16,14,15/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCCCCCCNNIHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s8;s9;s1s6s8s9;;t1;s10s11s13;s7;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:1.1236,-1.3417,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL110967_p0;CHEMBL536037_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p0.sdf