CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197819_p7 (2540719)

Formula C₂₇H₂₈Cl₂N₃O

MW 481.44

InChIKey YFCMSHPEVDOMQA-YAZHICEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.48

logP 7.9856

PSA 43.66

MR 141.996

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.72365

PM7_Total_Energy_ev -5074.95191

PM7_Electronic_Energy_ev -51176.08922

PM7_Dipole_Debye 11.08099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.622

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 417.54

PM7_COSMO_Volue_cubic_ang 577.74

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 11.622

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -7.5415

PM7_Electronigativity_ev 7.5415

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 6.96902613037618

OPENEYE_Name 1-[(1~{R})-1-(2,6-dichloro-3-methoxy-phenyl)ethyl]-6-[2-[(2~{R})-piperidin-1-ium-2-yl]phenyl]benzimidazole

SMILES c1ccc(c(c1)c2ccc3c(c2)n(cn3)C(c4c(ccc(c4Cl)OC)Cl)C)C5CCCC[NH2+]5

Canonical_SMILES COc1ccc(c(c1Cl)[C@H](n1cnc2c1cc(cc2)c1ccccc1[C@H]1CCCC[NH2+]1)C)Cl

InChI 1/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/p+1/fC27H28Cl2N3O/h30H/q+1

InChI_3D 1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/p+1/t17-,22-/m1/s1

AuxInfo 1/1/N:25,26,1,2,20,21,3,5,22,4,8,6,7,23,9,10,27,11,12,13,18,24,15,16,17,14,19,32,33,30,28,29,31/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;s4d9;d3s11;d5s12;;s6;s9d15;s7;s8d14;s14d17;;s20;s20;s21;s13s22;;;s14s25;d10s15;s10s16s27;s23s24;s17s26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s30;s30;/rC:-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;;-3.2531,1.8765,0;.868,-.4979,0;4.1549,5.8419,0;3.1779,5.6283,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;-1.5181,1.8764,0;-2.3856,1.3687,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;4.8297,5.0969,0;2.8689,4.6772,0;4.5275,4.1382,0;-2.6802,-2.0912,0;-3.6662,-1.9243,0;-2.0382,-1.3245,0;-4.0137,-.981,0;-2.3857,-.3813,0;2.0518,2.5769,0;6.48,4.5713,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.3752,-.2048,0;5.8066,5.3105,0;1.8911,4.4679,0;5.1988,3.397,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-.4327,-.2506,0;-3.6868,1.6277,0;.8677,-.9979,0;4.3073,6.3181,0;2.8423,5.9989,0;.868,2.0137,0;3.7858,.5022,0;-2.2465,-2.34,0;-2.849,-2.5619,0;-3.6633,-2.4243,0;-4.1582,-2.0135,0;-1.6059,-1.0732,0;-1.7161,-1.7069,0;-4.4453,-1.2336,0;-4.3381,-.6005,0;-1.8934,-.2935,0;1.8973,2.1014,0;1.5763,2.7314,0;2.2063,3.0524,0;6.1104,4.2346,0;6.8496,4.9081,0;6.8168,4.2017,0;3.4784,2.1133,0;-3.8097,.0427,0;-3.2051,.2654,0;

Duplicates CHEMBL5197819_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197819_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197819_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197819_p7.sdf

Formula	C₂₇H₂₈Cl₂N₃O
MW	481.44
InChIKey	YFCMSHPEVDOMQA-YAZHICEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.48
logP	7.9856
PSA	43.66
MR	141.996
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.72365
PM7_Total_Energy_ev	-5074.95191
PM7_Electronic_Energy_ev	-51176.08922
PM7_Dipole_Debye	11.08099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.622
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	417.54
PM7_COSMO_Volue_cubic_ang	577.74
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	11.622
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-7.5415
PM7_Electronigativity_ev	7.5415
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	6.96902613037618
OPENEYE_Name	1-[(1~{R})-1-(2,6-dichloro-3-methoxy-phenyl)ethyl]-6-[2-[(2~{R})-piperidin-1-ium-2-yl]phenyl]benzimidazole
SMILES	c1ccc(c(c1)c2ccc3c(c2)n(cn3)C(c4c(ccc(c4Cl)OC)Cl)C)C5CCCC[NH2+]5
Canonical_SMILES	COc1ccc(c(c1Cl)[C@H](n1cnc2c1cc(cc2)c1ccccc1[C@H]1CCCC[NH2+]1)C)Cl
InChI	1/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/p+1/fC27H28Cl2N3O/h30H/q+1
InChI_3D	1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/p+1/t17-,22-/m1/s1
AuxInfo	1/1/N:25,26,1,2,20,21,3,5,22,4,8,6,7,23,9,10,27,11,12,13,18,24,15,16,17,14,19,32,33,30,28,29,31/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;s4d9;d3s11;d5s12;;s6;s9d15;s7;s8d14;s14d17;;s20;s20;s21;s13s22;;;s14s25;d10s15;s10s16s27;s23s24;s17s26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s30;s30;/rC:-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;;-3.2531,1.8765,0;.868,-.4979,0;4.1549,5.8419,0;3.1779,5.6283,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;-1.5181,1.8764,0;-2.3856,1.3687,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;4.8297,5.0969,0;2.8689,4.6772,0;4.5275,4.1382,0;-2.6802,-2.0912,0;-3.6662,-1.9243,0;-2.0382,-1.3245,0;-4.0137,-.981,0;-2.3857,-.3813,0;2.0518,2.5769,0;6.48,4.5713,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.3752,-.2048,0;5.8066,5.3105,0;1.8911,4.4679,0;5.1988,3.397,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-.4327,-.2506,0;-3.6868,1.6277,0;.8677,-.9979,0;4.3073,6.3181,0;2.8423,5.9989,0;.868,2.0137,0;3.7858,.5022,0;-2.2465,-2.34,0;-2.849,-2.5619,0;-3.6633,-2.4243,0;-4.1582,-2.0135,0;-1.6059,-1.0732,0;-1.7161,-1.7069,0;-4.4453,-1.2336,0;-4.3381,-.6005,0;-1.8934,-.2935,0;1.8973,2.1014,0;1.5763,2.7314,0;2.2063,3.0524,0;6.1104,4.2346,0;6.8496,4.9081,0;6.8168,4.2017,0;3.4784,2.1133,0;-3.8097,.0427,0;-3.2051,.2654,0;
Duplicates	CHEMBL5197819_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197819_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197819_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197819_p7.sdf