CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110967_p7 (11879)

Formula C₁₃H₁₆IN₂

MW 327.19

InChIKey XGJYIOOHALZHGQ-PRLKAAJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.93028

PSA 28.23

MR 78.2587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.64911

PM7_Total_Energy_ev -2401.05704

PM7_Electronic_Energy_ev -16141.15877

PM7_Dipole_Debye 24.0943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 275.15

PM7_COSMO_Volue_cubic_ang 310.88

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -7.542

PM7_Electronigativity_ev 7.542

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 8.399551683402244

OPENEYE_Name 4-(4-iodophenyl)-1-methyl-piperidin-1-ium-4-carbonitrile

SMILES C(#N)C1(CC[NH+](CC1)C)c2ccc(cc2)I

Canonical_SMILES N#C[C@@]1(CC[N@@H+](CC1)C)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/p+1/fC13H16IN2/h16H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:32nCCCCCCCCCCCCCNN+IHHHHHHHHHHHHHHHH/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;s15;/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;;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL110967_p7;CHEMBL536037_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p7.sdf

Formula	C₁₃H₁₆IN₂
MW	327.19
InChIKey	XGJYIOOHALZHGQ-PRLKAAJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.93028
PSA	28.23
MR	78.2587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.64911
PM7_Total_Energy_ev	-2401.05704
PM7_Electronic_Energy_ev	-16141.15877
PM7_Dipole_Debye	24.0943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	275.15
PM7_COSMO_Volue_cubic_ang	310.88
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-7.542
PM7_Electronigativity_ev	7.542
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	8.399551683402244
OPENEYE_Name	4-(4-iodophenyl)-1-methyl-piperidin-1-ium-4-carbonitrile
SMILES	C(#N)C1(CC[NH+](CC1)C)c2ccc(cc2)I
Canonical_SMILES	N#C[C@@]1(CC[N@@H+](CC1)C)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/p+1/fC13H16IN2/h16H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:32nCCCCCCCCCCCCCNN+IHHHHHHHHHHHHHHHH/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;s15;/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;;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL110967_p7;CHEMBL536037_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110967_p7.sdf