CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196361_p7 (2539140)

Formula C₁₈H₁₆ClN₄

MW 323.8

InChIKey MNXZGNNUAWVYEX-VDJDBRPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.02108

PSA 69.25

MR 93.0171

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.06391

PM7_Total_Energy_ev -3430.48023

PM7_Electronic_Energy_ev -25991.58945

PM7_Dipole_Debye 17.98276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.827

PM7_LUMO_Energy_ev -4.236

PM7_COSMO_Area_square_ang 337

PM7_COSMO_Volue_cubic_ang 387.61

PM7_Electron_Affinity_ev 4.236

PM7_Ionization_Energy_ev 11.827

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -8.0315

PM7_Electronigativity_ev 8.0315

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 8.497561882492425

OPENEYE_Name [3-chloro-4-[5-(4-cyanophenyl)-1-methyl-imidazol-4-yl]phenyl]methylammonium

SMILES C(#N)c1ccc(cc1)c2c(ncn2C)c3ccc(cc3Cl)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(c(c1)Cl)c1ncn(c1c1ccc(cc1)C#N)C

InChI 1/C18H15ClN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3/p+1/fC18H16ClN4/h21H/q+1

InChI_3D 1S/C18H15ClN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3/p+1

AuxInfo 1/1/N:17,2,3,7,4,5,6,8,1,18,9,10,13,11,12,14,15,16,23,19,22,20,21/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1s2d3;s4d5;s6;s7d8;s8d12;s12;s11d15;;s13;t1;d9s15;s9s16s17;s18;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s22;s22;s22;/rC:-4.8345,2.4212,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;-1.5881,-.6989,0;-2.177,-1.5071,0;-.7776,-2.5329,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-.5889,-.8082,0;-1.7768,-2.4236,0;-.1785,-1.7258,0;;-.3065,.9519,0;.4992,2.5426,0;-2.8135,-3.8335,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-3.6192,-3.241,0;.8155,-1.8346,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-1.7902,-.2415,0;-2.674,-1.4527,0;-.5775,-2.9912,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.1098,-4.2363,0;-2.4107,-4.1297,0;-3.323,-2.8382,0;-3.9154,-3.6439,0;-4.022,-2.9448,0;

Duplicates CHEMBL5196361_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196361_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196361_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196361_p7.sdf

Formula	C₁₈H₁₆ClN₄
MW	323.8
InChIKey	MNXZGNNUAWVYEX-VDJDBRPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.02108
PSA	69.25
MR	93.0171
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.06391
PM7_Total_Energy_ev	-3430.48023
PM7_Electronic_Energy_ev	-25991.58945
PM7_Dipole_Debye	17.98276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.827
PM7_LUMO_Energy_ev	-4.236
PM7_COSMO_Area_square_ang	337
PM7_COSMO_Volue_cubic_ang	387.61
PM7_Electron_Affinity_ev	4.236
PM7_Ionization_Energy_ev	11.827
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-8.0315
PM7_Electronigativity_ev	8.0315
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	8.497561882492425
OPENEYE_Name	[3-chloro-4-[5-(4-cyanophenyl)-1-methyl-imidazol-4-yl]phenyl]methylammonium
SMILES	C(#N)c1ccc(cc1)c2c(ncn2C)c3ccc(cc3Cl)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(c(c1)Cl)c1ncn(c1c1ccc(cc1)C#N)C
InChI	1/C18H15ClN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3/p+1/fC18H16ClN4/h21H/q+1
InChI_3D	1S/C18H15ClN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3/p+1
AuxInfo	1/1/N:17,2,3,7,4,5,6,8,1,18,9,10,13,11,12,14,15,16,23,19,22,20,21/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1s2d3;s4d5;s6;s7d8;s8d12;s12;s11d15;;s13;t1;d9s15;s9s16s17;s18;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s22;s22;s22;/rC:-4.8345,2.4212,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;-1.5881,-.6989,0;-2.177,-1.5071,0;-.7776,-2.5329,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-.5889,-.8082,0;-1.7768,-2.4236,0;-.1785,-1.7258,0;;-.3065,.9519,0;.4992,2.5426,0;-2.8135,-3.8335,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-3.6192,-3.241,0;.8155,-1.8346,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-1.7902,-.2415,0;-2.674,-1.4527,0;-.5775,-2.9912,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.1098,-4.2363,0;-2.4107,-4.1297,0;-3.323,-2.8382,0;-3.9154,-3.6439,0;-4.022,-2.9448,0;
Duplicates	CHEMBL5196361_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196361_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196361_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196361_p7.sdf