CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112191_p0_t0 (13348)

Formula C₂₀H₂₂ClN₃O₂

MW 371.87

InChIKey NLFJWBFDRSJFQD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.1789

PSA 50.52

MR 107.739

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.23157

PM7_Total_Energy_ev -4168.08259

PM7_Electronic_Energy_ev -33216.7684

PM7_Dipole_Debye 6.55585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 376.55

PM7_COSMO_Volue_cubic_ang 438.22

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.3999804373177844

OPENEYE_Name 1-[1-[(2-chloro-4-methoxy-phenyl)methyl]-4-piperidyl]benzimidazol-2-ol

SMILES c1ccc2c(c1)nc(n2C3CCN(CC3)Cc4ccc(cc4Cl)OC)O

Canonical_SMILES COc1ccc(c(c1)Cl)CN1CCC(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)/f/h25H

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)

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:48nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;6.5947,6.1139,0;.868,-.4979,0;.868,1.5137,0;7.4422,6.6447,0;8.3674,5.1768,0;6.6337,5.1095,0;1.736,-.0013,0;1.736,1.0058,0;8.3284,6.1812,0;7.5202,4.6358,0;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;9.1334,7.7148,0;5.7861,4.5788,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;4.2858,.5023,0;9.1736,6.7157,0;7.559,3.6366,0;-.4327,-.2506,0;-.4337,1.2545,0;6.1526,6.3476,0;.8677,-.9979,0;.868,2.0137,0;7.4228,7.1443,0;8.8104,4.9451,0;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;8.6338,7.6947,0;9.633,7.735,0;9.1132,8.2144,0;6.0515,4.155,0;5.5208,5.0026,0;4.5358,.0693,0;

Duplicates CHEMBL112191_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t0.sdf

Formula	C₂₀H₂₂ClN₃O₂
MW	371.87
InChIKey	NLFJWBFDRSJFQD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.1789
PSA	50.52
MR	107.739
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.23157
PM7_Total_Energy_ev	-4168.08259
PM7_Electronic_Energy_ev	-33216.7684
PM7_Dipole_Debye	6.55585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	376.55
PM7_COSMO_Volue_cubic_ang	438.22
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.3999804373177844
OPENEYE_Name	1-[1-[(2-chloro-4-methoxy-phenyl)methyl]-4-piperidyl]benzimidazol-2-ol
SMILES	c1ccc2c(c1)nc(n2C3CCN(CC3)Cc4ccc(cc4Cl)OC)O
Canonical_SMILES	COc1ccc(c(c1)Cl)CN1CCC(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)/f/h25H
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)
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:48nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;6.5947,6.1139,0;.868,-.4979,0;.868,1.5137,0;7.4422,6.6447,0;8.3674,5.1768,0;6.6337,5.1095,0;1.736,-.0013,0;1.736,1.0058,0;8.3284,6.1812,0;7.5202,4.6358,0;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;9.1334,7.7148,0;5.7861,4.5788,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;4.2858,.5023,0;9.1736,6.7157,0;7.559,3.6366,0;-.4327,-.2506,0;-.4337,1.2545,0;6.1526,6.3476,0;.8677,-.9979,0;.868,2.0137,0;7.4228,7.1443,0;8.8104,4.9451,0;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;8.6338,7.6947,0;9.633,7.735,0;9.1132,8.2144,0;6.0515,4.155,0;5.5208,5.0026,0;4.5358,.0693,0;
Duplicates	CHEMBL112191_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t0.sdf