CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112191_p7_t0 (13350)

Formula C₂₀H₂₃ClN₃O₂

MW 372.87

InChIKey NLFJWBFDRSJFQD-OILBWSHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.3931

PSA 51.72

MR 108.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.34694

PM7_Total_Energy_ev -4175.54613

PM7_Electronic_Energy_ev -33828.57421

PM7_Dipole_Debye 10.85384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.306

PM7_LUMO_Energy_ev -3.937

PM7_COSMO_Area_square_ang 372.87

PM7_COSMO_Volue_cubic_ang 439.52

PM7_Electron_Affinity_ev 3.937

PM7_Ionization_Energy_ev 11.306

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 7.882651954132175

OPENEYE_Name 1-[1-[(2-chloro-4-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]benzimidazol-2-ol

SMILES c1ccc2c(c1)nc(n2C3CC[NH+](CC3)Cc4ccc(cc4Cl)OC)O

Canonical_SMILES COc1ccc(c(c1)Cl)C[N@@H+]1CC[C@H](CC1)n1c(O)nc2c1cccc2

InChI 1/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1/fC20H23ClN3O2/h23,25H/q+1

InChI_3D 1S/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1

AuxInfo 1/1/N:19,1,2,4,5,3,6,14,15,16,17,7,20,8,18,11,12,9,10,13,26,21,23,22,24,25/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;;;s14;s15;s14s15;;s8;s9d13;s10s13s18;s16s17s20;s13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s24;s23;/rC:;0,1.0058,0;6.764,6.8749,0;.868,-.4979,0;.868,1.5137,0;7.0703,7.8268,0;5.4201,8.363,0;5.7808,6.6659,0;1.736,-.0013,0;1.736,1.0058,0;6.4034,8.572,0;5.1038,7.4089,0;3.2858,.5022,0;3.1959,3.9804,0;4.1167,2.5099,0;4.0479,4.5139,0;4.9686,3.0434,0;3.2346,2.9811,0;6.0458,10.2667,0;5.4745,5.714,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;4.2858,.5023,0;6.7138,9.5226,0;4.1257,7.2011,0;-.4327,-.2506,0;-.4337,1.2545,0;7.0991,6.5038,0;.8677,-.9979,0;.868,2.0137,0;7.5594,7.9308,0;5.0867,8.7356,0;2.7071,3.8751,0;3.0077,4.4436,0;4.4512,2.1383,0;3.8085,2.1162,0;3.7122,4.8845,0;4.3538,4.9094,0;5.458,3.1459,0;5.1555,2.5796,0;2.7394,3.0498,0;5.6737,9.9327,0;6.4179,10.6007,0;5.7118,10.6388,0;5.9505,5.5608,0;4.9985,5.8671,0;4.5358,.0693,0;5.4336,3.978,0;

Duplicates CHEMBL112191_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p7_t0.sdf

Formula	C₂₀H₂₃ClN₃O₂
MW	372.87
InChIKey	NLFJWBFDRSJFQD-OILBWSHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.3931
PSA	51.72
MR	108.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.34694
PM7_Total_Energy_ev	-4175.54613
PM7_Electronic_Energy_ev	-33828.57421
PM7_Dipole_Debye	10.85384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.306
PM7_LUMO_Energy_ev	-3.937
PM7_COSMO_Area_square_ang	372.87
PM7_COSMO_Volue_cubic_ang	439.52
PM7_Electron_Affinity_ev	3.937
PM7_Ionization_Energy_ev	11.306
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	7.882651954132175
OPENEYE_Name	1-[1-[(2-chloro-4-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]benzimidazol-2-ol
SMILES	c1ccc2c(c1)nc(n2C3CC[NH+](CC3)Cc4ccc(cc4Cl)OC)O
Canonical_SMILES	COc1ccc(c(c1)Cl)C[N@@H+]1CC[C@H](CC1)n1c(O)nc2c1cccc2
InChI	1/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1/fC20H23ClN3O2/h23,25H/q+1
InChI_3D	1S/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1
AuxInfo	1/1/N:19,1,2,4,5,3,6,14,15,16,17,7,20,8,18,11,12,9,10,13,26,21,23,22,24,25/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;;;s14;s15;s14s15;;s8;s9d13;s10s13s18;s16s17s20;s13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s24;s23;/rC:;0,1.0058,0;6.764,6.8749,0;.868,-.4979,0;.868,1.5137,0;7.0703,7.8268,0;5.4201,8.363,0;5.7808,6.6659,0;1.736,-.0013,0;1.736,1.0058,0;6.4034,8.572,0;5.1038,7.4089,0;3.2858,.5022,0;3.1959,3.9804,0;4.1167,2.5099,0;4.0479,4.5139,0;4.9686,3.0434,0;3.2346,2.9811,0;6.0458,10.2667,0;5.4745,5.714,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;4.2858,.5023,0;6.7138,9.5226,0;4.1257,7.2011,0;-.4327,-.2506,0;-.4337,1.2545,0;7.0991,6.5038,0;.8677,-.9979,0;.868,2.0137,0;7.5594,7.9308,0;5.0867,8.7356,0;2.7071,3.8751,0;3.0077,4.4436,0;4.4512,2.1383,0;3.8085,2.1162,0;3.7122,4.8845,0;4.3538,4.9094,0;5.458,3.1459,0;5.1555,2.5796,0;2.7394,3.0498,0;5.6737,9.9327,0;6.4179,10.6007,0;5.7118,10.6388,0;5.9505,5.5608,0;4.9985,5.8671,0;4.5358,.0693,0;5.4336,3.978,0;
Duplicates	CHEMBL112191_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p7_t0.sdf