CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186952_s0_p7_t0 (2528834)

Formula C₂₃H₂₂ClF₃N₅

MW 460.91

InChIKey PPCMKINTJBVBGS-QTTYZEJYNA-P

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 2.2532

PSA 69.74

MR 131.706

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 731.89813

PM7_Total_Energy_ev -5655.40339

PM7_Electronic_Energy_ev -46781.20876

PM7_Dipole_Debye 15.69044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.727

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 422.05

PM7_COSMO_Volue_cubic_ang 514.77

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev -3.278

PM7_Energy_Gap_ev 3.278

PM7_Global_Hardness_ev 1.639

PM7_Global_Softness_ev 0.6101281269066504

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.40975

PM7_Electrophilicity_ev 7.710724908480781

OPENEYE_Name [(1~{R})-1-[1-[3-(3-chloro-5-fluoro-phenyl)-5-(4,6-difluorobenzimidazol-3~{a}-ylium-2-yl)pyridin-1-ium-4-yl]azetidin-3-yl]ethyl]ammonium

SMILES c1c(cc(cc1F)Cl)c2c[nH+]cc(c2N3CC(C3)C(C)[NH3+])C4=N[C+]5C(=CC(=CC5=N4)F)F

Canonical_SMILES FC1=CC2=NC(=N[C@@H]2C(=C1)F)c1c[nH+]cc(c1N1C[C@H](C1)[C@H]([NH3+])C)c1cc(F)cc(c1)Cl

InChI 1/C23H18ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13H,9-10,28H2,1H3/q+1/p+2/fC23H20ClF3N5/h28-29H/q+3

InChI_3D 1S/C23H19ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13,21H,9-10,28H2,1H3/p+2/t11-,21-/m1/s1

AuxInfo 1/1/N:22,2,1,3,13,12,4,5,19,20,23,6,21,11,10,15,7,8,16,17,18,9,14,32,29,30,31,28,24,27,25,26/E:(9,10)/F:m/E:m/CRV:21+1/rA:52cCCCCCCCCCCCCCCCCCC+CCCCCN+NNNN+FFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d4s6;s5;s7d8;s1d3;d2s3;;;s8;d12s13;d13;s12;s16s17;;;s19s20;;s21s22;s4d5;d14s18;s9s19s20;s14d17;s23;s10;s15;s16;s11;s1;s2;s3;s4;s5;s12;s13;s19;s19;s20;s20;s21;s22;s22;s22;s23;s28;s28;s24;s28;/rC:8.4079,-2.8954,0;6.904,-3.7609,0;8.4054,-4.6305,0;7.041,-.5033,0;5.5396,.3663,0;7.4078,-2.8911,0;6.5371,-1.3731,0;5.0358,-.5035,0;5.5371,-1.3688,0;8.9092,-3.7607,0;7.4002,-4.6351,0;.868,-1.5037,0;;3.2858,-.5036,0;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;1.736,0,0;5.2934,-3.2003,0;4.0697,-2.4916,0;4.3272,-3.4578,0;1.6699,-4.1658,0;2.6362,-3.9084,0;6.5447,.3709,0;2.6938,.311,0;5.0359,-2.2341,0;2.6938,-1.3184,0;2.8936,-4.8746,0;9.9092,-3.7607,0;-.8653,-1.507,0;.868,1.5079,0;6.899,-5.5004,0;8.6585,-2.4627,0;6.404,-3.7588,0;8.656,-5.0632,0;7.541,-.5054,0;5.2889,.799,0;.8677,-2.0037,0;-.4337,.2487,0;5.4221,-3.6835,0;5.7765,-3.0716,0;3.941,-2.0084,0;3.5866,-2.6203,0;4.4559,-3.9409,0;1.7986,-4.649,0;1.5411,-3.6827,0;1.1867,-4.2946,0;2.5074,-3.4252,0;2.4105,-5.0034,0;3.3768,-4.7459,0;6.7953,.8035,0;3.0224,-5.3578,0;

Duplicates CHEMBL5186952_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186952_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186952_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186952_s0_p7_t0.sdf

Formula	C₂₃H₂₂ClF₃N₅
MW	460.91
InChIKey	PPCMKINTJBVBGS-QTTYZEJYNA-P
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	2.2532
PSA	69.74
MR	131.706
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	731.89813
PM7_Total_Energy_ev	-5655.40339
PM7_Electronic_Energy_ev	-46781.20876
PM7_Dipole_Debye	15.69044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.727
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	422.05
PM7_COSMO_Volue_cubic_ang	514.77
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	-3.278
PM7_Energy_Gap_ev	3.278
PM7_Global_Hardness_ev	1.639
PM7_Global_Softness_ev	0.6101281269066504
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.40975
PM7_Electrophilicity_ev	7.710724908480781
OPENEYE_Name	[(1~{R})-1-[1-[3-(3-chloro-5-fluoro-phenyl)-5-(4,6-difluorobenzimidazol-3~{a}-ylium-2-yl)pyridin-1-ium-4-yl]azetidin-3-yl]ethyl]ammonium
SMILES	c1c(cc(cc1F)Cl)c2c[nH+]cc(c2N3CC(C3)C(C)[NH3+])C4=N[C+]5C(=CC(=CC5=N4)F)F
Canonical_SMILES	FC1=CC2=NC(=N[C@@H]2C(=C1)F)c1c[nH+]cc(c1N1C[C@H](C1)[C@H]([NH3+])C)c1cc(F)cc(c1)Cl
InChI	1/C23H18ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13H,9-10,28H2,1H3/q+1/p+2/fC23H20ClF3N5/h28-29H/q+3
InChI_3D	1S/C23H19ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13,21H,9-10,28H2,1H3/p+2/t11-,21-/m1/s1
AuxInfo	1/1/N:22,2,1,3,13,12,4,5,19,20,23,6,21,11,10,15,7,8,16,17,18,9,14,32,29,30,31,28,24,27,25,26/E:(9,10)/F:m/E:m/CRV:21+1/rA:52cCCCCCCCCCCCCCCCCCC+CCCCCN+NNNN+FFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d4s6;s5;s7d8;s1d3;d2s3;;;s8;d12s13;d13;s12;s16s17;;;s19s20;;s21s22;s4d5;d14s18;s9s19s20;s14d17;s23;s10;s15;s16;s11;s1;s2;s3;s4;s5;s12;s13;s19;s19;s20;s20;s21;s22;s22;s22;s23;s28;s28;s24;s28;/rC:8.4079,-2.8954,0;6.904,-3.7609,0;8.4054,-4.6305,0;7.041,-.5033,0;5.5396,.3663,0;7.4078,-2.8911,0;6.5371,-1.3731,0;5.0358,-.5035,0;5.5371,-1.3688,0;8.9092,-3.7607,0;7.4002,-4.6351,0;.868,-1.5037,0;;3.2858,-.5036,0;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;1.736,0,0;5.2934,-3.2003,0;4.0697,-2.4916,0;4.3272,-3.4578,0;1.6699,-4.1658,0;2.6362,-3.9084,0;6.5447,.3709,0;2.6938,.311,0;5.0359,-2.2341,0;2.6938,-1.3184,0;2.8936,-4.8746,0;9.9092,-3.7607,0;-.8653,-1.507,0;.868,1.5079,0;6.899,-5.5004,0;8.6585,-2.4627,0;6.404,-3.7588,0;8.656,-5.0632,0;7.541,-.5054,0;5.2889,.799,0;.8677,-2.0037,0;-.4337,.2487,0;5.4221,-3.6835,0;5.7765,-3.0716,0;3.941,-2.0084,0;3.5866,-2.6203,0;4.4559,-3.9409,0;1.7986,-4.649,0;1.5411,-3.6827,0;1.1867,-4.2946,0;2.5074,-3.4252,0;2.4105,-5.0034,0;3.3768,-4.7459,0;6.7953,.8035,0;3.0224,-5.3578,0;
Duplicates	CHEMBL5186952_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186952_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186952_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186952_s0_p7_t0.sdf