CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187721_p7_t0 (2529653)

Formula C₂₀H₂₂ClFN₃O

MW 374.87

InChIKey DGIHILWHEUNSHI-ATSGUSMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.6887

PSA 42.35

MR 106.101

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.56925

PM7_Total_Energy_ev -4332.6915

PM7_Electronic_Energy_ev -32355.22541

PM7_Dipole_Debye 17.90779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.589

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 390.54

PM7_COSMO_Volue_cubic_ang 437.9

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 11.589

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -7.7565

PM7_Electronigativity_ev 7.7565

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 7.8490922700587085

OPENEYE_Name 5-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-benzimidazole

SMILES c1cc2c(cc1C[NH+]3CCC(CC3)OCc4ccc(c(c4)F)Cl)nc[nH]2

Canonical_SMILES Fc1cc(CO[C@@H]2CC[N@H+](CC2)Cc2ccc3c(c2)nc[nH]3)ccc1Cl

InChI 1/C20H21ClFN3O/c21-17-3-1-15(9-18(17)22)12-26-16-5-7-25(8-6-16)11-14-2-4-19-20(10-14)24-13-23-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,23,24)/p+1/fC20H22ClFN3O/h23,25H/q+1

InChI_3D 1S/C20H21ClFN3O/c21-17-3-1-15(9-18(17)22)12-26-16-5-7-25(8-6-16)11-14-2-4-19-20(10-14)24-13-23-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,23,24)/p+1

AuxInfo 1/1/N:2,1,4,3,14,15,16,17,6,5,19,20,7,8,9,18,13,12,11,10,26,25,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s6;s4d12;;;s14;s15;s14s15;s8;s9;d7s10;s7s11;s16s17s19;s18s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s23;/rC:;-7.6084,-4.904,0;.868,.5079,0;-8.4797,-5.4052,0;.868,-1.5037,0;-8.4736,-3.4001,0;3.2858,-.5036,0;0,-1.0058,0;-7.6098,-3.9039,0;1.736,-1.0071,0;1.736,0,0;-9.3449,-3.9013,0;-9.3524,-4.9065,0;-3.7183,-1.2663,0;-4.0205,-2.9748,0;-2.7285,-1.4415,0;-3.0307,-3.1499,0;-4.3593,-2.0339,0;-.8653,-1.507,0;-6.743,-3.4053,0;2.6938,-1.3184,0;2.6938,.311,0;-2.3796,-2.3841,0;-5.8762,-2.9066,0;-10.2087,-3.3975,0;-10.2192,-5.4051,0;-.4337,.2487,0;-7.1754,-5.154,0;.868,1.0079,0;-8.479,-5.9052,0;.8677,-2.0037,0;-8.4721,-2.9001,0;3.7858,-.5036,0;-4.1516,-1.0169,0;-3.5475,-.7964,0;-4.0213,-3.4748,0;-4.5131,-3.0604,0;-2.7292,-.9415,0;-2.2363,-1.353,0;-2.5988,-3.4019,0;-3.2029,-3.6193,0;-4.6808,-1.651,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-6.9923,-2.9719,0;-6.4936,-3.8387,0;2.8483,.7865,0;-2.0592,-2.768,0;

Duplicates CHEMBL5187721_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187721_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187721_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187721_p7_t0.sdf

Formula	C₂₀H₂₂ClFN₃O
MW	374.87
InChIKey	DGIHILWHEUNSHI-ATSGUSMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.6887
PSA	42.35
MR	106.101
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.56925
PM7_Total_Energy_ev	-4332.6915
PM7_Electronic_Energy_ev	-32355.22541
PM7_Dipole_Debye	17.90779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.589
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	390.54
PM7_COSMO_Volue_cubic_ang	437.9
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	11.589
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-7.7565
PM7_Electronigativity_ev	7.7565
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	7.8490922700587085
OPENEYE_Name	5-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-benzimidazole
SMILES	c1cc2c(cc1C[NH+]3CCC(CC3)OCc4ccc(c(c4)F)Cl)nc[nH]2
Canonical_SMILES	Fc1cc(CO[C@@H]2CC[N@H+](CC2)Cc2ccc3c(c2)nc[nH]3)ccc1Cl
InChI	1/C20H21ClFN3O/c21-17-3-1-15(9-18(17)22)12-26-16-5-7-25(8-6-16)11-14-2-4-19-20(10-14)24-13-23-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,23,24)/p+1/fC20H22ClFN3O/h23,25H/q+1
InChI_3D	1S/C20H21ClFN3O/c21-17-3-1-15(9-18(17)22)12-26-16-5-7-25(8-6-16)11-14-2-4-19-20(10-14)24-13-23-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,23,24)/p+1
AuxInfo	1/1/N:2,1,4,3,14,15,16,17,6,5,19,20,7,8,9,18,13,12,11,10,26,25,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s6;s4d12;;;s14;s15;s14s15;s8;s9;d7s10;s7s11;s16s17s19;s18s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s23;/rC:;-7.6084,-4.904,0;.868,.5079,0;-8.4797,-5.4052,0;.868,-1.5037,0;-8.4736,-3.4001,0;3.2858,-.5036,0;0,-1.0058,0;-7.6098,-3.9039,0;1.736,-1.0071,0;1.736,0,0;-9.3449,-3.9013,0;-9.3524,-4.9065,0;-3.7183,-1.2663,0;-4.0205,-2.9748,0;-2.7285,-1.4415,0;-3.0307,-3.1499,0;-4.3593,-2.0339,0;-.8653,-1.507,0;-6.743,-3.4053,0;2.6938,-1.3184,0;2.6938,.311,0;-2.3796,-2.3841,0;-5.8762,-2.9066,0;-10.2087,-3.3975,0;-10.2192,-5.4051,0;-.4337,.2487,0;-7.1754,-5.154,0;.868,1.0079,0;-8.479,-5.9052,0;.8677,-2.0037,0;-8.4721,-2.9001,0;3.7858,-.5036,0;-4.1516,-1.0169,0;-3.5475,-.7964,0;-4.0213,-3.4748,0;-4.5131,-3.0604,0;-2.7292,-.9415,0;-2.2363,-1.353,0;-2.5988,-3.4019,0;-3.2029,-3.6193,0;-4.6808,-1.651,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-6.9923,-2.9719,0;-6.4936,-3.8387,0;2.8483,.7865,0;-2.0592,-2.768,0;
Duplicates	CHEMBL5187721_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187721_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187721_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187721_p7_t0.sdf