CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106635_p7 (7014)

Formula C₁₆H₂₀IN₂

MW 367.25

InChIKey LZMIVAWAFVXKJL-TZWKTTQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.0819

PSA 9.37

MR 92.5927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.23634

PM7_Total_Energy_ev -2823.69899

PM7_Electronic_Energy_ev -20751.66545

PM7_Dipole_Debye 15.03854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 317.23

PM7_COSMO_Volue_cubic_ang 363.93

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 6.823

PM7_Global_Hardness_ev 3.4115

PM7_Global_Softness_ev 0.29312619082515023

PM7_Chemical_Potential_ev -7.5445

PM7_Electronigativity_ev 7.5445

PM7_Back_Donation_Energy_ev -0.852875

PM7_Electrophilicity_ev 8.342295214714936

OPENEYE_Name 1-benzyl-4-(2-iodopyrrol-1-yl)piperidin-1-ium

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)n3cccc3I

Canonical_SMILES Ic1cccn1[C@@H]1CC[N@H+](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/p+1/fC16H20IN2/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNN+IHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;1.7278,-2.8468,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.4966,-2.205,0;.8825,-2.3126,0;-1.7718,4.1135,0;2.1259,-1.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;2.6591,-.4285,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;1.7607,-3.3457,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL106635_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p7.sdf

Formula	C₁₆H₂₀IN₂
MW	367.25
InChIKey	LZMIVAWAFVXKJL-TZWKTTQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.0819
PSA	9.37
MR	92.5927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.23634
PM7_Total_Energy_ev	-2823.69899
PM7_Electronic_Energy_ev	-20751.66545
PM7_Dipole_Debye	15.03854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	317.23
PM7_COSMO_Volue_cubic_ang	363.93
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	6.823
PM7_Global_Hardness_ev	3.4115
PM7_Global_Softness_ev	0.29312619082515023
PM7_Chemical_Potential_ev	-7.5445
PM7_Electronigativity_ev	7.5445
PM7_Back_Donation_Energy_ev	-0.852875
PM7_Electrophilicity_ev	8.342295214714936
OPENEYE_Name	1-benzyl-4-(2-iodopyrrol-1-yl)piperidin-1-ium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)n3cccc3I
Canonical_SMILES	Ic1cccn1[C@@H]1CC[N@H+](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/p+1/fC16H20IN2/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNN+IHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;1.7278,-2.8468,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.4966,-2.205,0;.8825,-2.3126,0;-1.7718,4.1135,0;2.1259,-1.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;2.6591,-.4285,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;1.7607,-3.3457,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL106635_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106635_p7.sdf