CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106635_p0 (7013)

Formula C₁₆H₁₉IN₂

MW 366.24

InChIKey LZMIVAWAFVXKJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 3.8677

PSA 8.17

MR 91.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.21885

PM7_Total_Energy_ev -2816.4973

PM7_Electronic_Energy_ev -20346.31239

PM7_Dipole_Debye 3.24866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 315.76

PM7_COSMO_Volue_cubic_ang 360.61

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.0339251503933364

OPENEYE_Name 1-benzyl-4-(2-iodopyrrol-1-yl)piperidine

SMILES c1ccc(cc1)CN2CCC(CC2)n3cccc3I

Canonical_SMILES Ic1cccn1C1CCN(CC1)Cc1ccccc1

InChI 1/C16H19IN2/c17-16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2

InChI_3D 1S/C16H19IN2/c17-16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,12,8,13,14,16,9,15,10,19,18,17/E:(2,3)(5,6)(8,9)(11,12)/rA:38nCCCCCCCCCCCCCCCCNNIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s11;s12;s11s12;s9;s8s10s15;s13s14s16;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;1.7278,-2.8468,0;.8675,4.5181,0;-.8675,4.5181,0;2.4966,-2.205,0;.8825,-2.3126,0;0,4.0104,0;2.1259,-1.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;2.6591,-.4285,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.7607,-3.3457,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.9812,-2.3277,0;.4185,-2.4989,0;-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;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL106635_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p0.sdf

Formula	C₁₆H₁₉IN₂
MW	366.24
InChIKey	LZMIVAWAFVXKJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	3.8677
PSA	8.17
MR	91.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.21885
PM7_Total_Energy_ev	-2816.4973
PM7_Electronic_Energy_ev	-20346.31239
PM7_Dipole_Debye	3.24866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	315.76
PM7_COSMO_Volue_cubic_ang	360.61
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.0339251503933364
OPENEYE_Name	1-benzyl-4-(2-iodopyrrol-1-yl)piperidine
SMILES	c1ccc(cc1)CN2CCC(CC2)n3cccc3I
Canonical_SMILES	Ic1cccn1C1CCN(CC1)Cc1ccccc1
InChI	1/C16H19IN2/c17-16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2
InChI_3D	1S/C16H19IN2/c17-16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,12,8,13,14,16,9,15,10,19,18,17/E:(2,3)(5,6)(8,9)(11,12)/rA:38nCCCCCCCCCCCCCCCCNNIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s11;s12;s11s12;s9;s8s10s15;s13s14s16;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;1.7278,-2.8468,0;.8675,4.5181,0;-.8675,4.5181,0;2.4966,-2.205,0;.8825,-2.3126,0;0,4.0104,0;2.1259,-1.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;2.6591,-.4285,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.7607,-3.3457,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.9812,-2.3277,0;.4185,-2.4989,0;-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;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL106635_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p0.sdf