CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193208_p0 (2535685)

Formula C₂₃H₂₁ClFN₅

MW 421.91

InChIKey QDYFGLZWIUQYJS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.553

PSA 70.83

MR 122.044

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.64836

PM7_Total_Energy_ev -4769.80534

PM7_Electronic_Energy_ev -40681.76261

PM7_Dipole_Debye 9.06394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 407.58

PM7_COSMO_Volue_cubic_ang 488.81

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 3.123774647887324

OPENEYE_Name [1-[3-(4-chloro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)-4-pyridyl]azetidin-3-yl]methanamine

SMILES c1cc2c(c(c1)Cl)nc([nH]2)c3cncc(c3N4CC(C4)CN)c5cc(cc(c5)F)C

Canonical_SMILES NCC1CN(C1)c1c(cncc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(Cl)ccc2

InChI 1/C23H21ClFN5/c1-13-5-15(7-16(25)6-13)17-9-27-10-18(22(17)30-11-14(8-26)12-30)23-28-20-4-2-3-19(24)21(20)29-23/h2-7,9-10,14H,8,11-12,26H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H21ClFN5/c1-13-5-15(7-16(25)6-13)17-9-27-10-18(22(17)30-11-14(8-26)12-30)23-28-20-4-2-3-19(24)21(20)29-23/h2-7,9-10,14H,8,11-12,26H2,1H3,(H,28,29)

AuxInfo 1/1/N:22,1,3,2,4,6,5,23,7,8,19,20,12,21,9,16,10,11,17,14,13,15,18,30,29,28,24,26,25,27/E:(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;d7s9;s8;s4d6;;s2d13;s10d11;d5s6;d3s13;s11;;;s19s20;s12;s21;s7d8;s13d18;s14s18;s15s19s20;s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s26;s28;s28;/rC:;.868,.5079,0;0,-1.0058,0;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;6.6502,-4.6351,0;.868,-1.5037,0;3.2858,-.5036,0;2.9438,-3.1406,0;4.1675,-3.8494,0;3.2013,-4.1068,0;9.1592,-3.7607,0;1.5103,-4.5574,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;.544,-4.8149,0;6.149,-5.5004,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;2.4607,-3.2694,0;2.8151,-2.6575,0;4.6506,-3.7206,0;4.2962,-4.3325,0;3.33,-4.59,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;1.639,-5.0405,0;1.3815,-4.0743,0;2.8483,.7865,0;.4139,-5.2977,0;.1909,-4.4608,0;

Duplicates CHEMBL5193208_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193208_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193208_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193208_p0.sdf

Formula	C₂₃H₂₁ClFN₅
MW	421.91
InChIKey	QDYFGLZWIUQYJS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.553
PSA	70.83
MR	122.044
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.64836
PM7_Total_Energy_ev	-4769.80534
PM7_Electronic_Energy_ev	-40681.76261
PM7_Dipole_Debye	9.06394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	407.58
PM7_COSMO_Volue_cubic_ang	488.81
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	3.123774647887324
OPENEYE_Name	[1-[3-(4-chloro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)-4-pyridyl]azetidin-3-yl]methanamine
SMILES	c1cc2c(c(c1)Cl)nc([nH]2)c3cncc(c3N4CC(C4)CN)c5cc(cc(c5)F)C
Canonical_SMILES	NCC1CN(C1)c1c(cncc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(Cl)ccc2
InChI	1/C23H21ClFN5/c1-13-5-15(7-16(25)6-13)17-9-27-10-18(22(17)30-11-14(8-26)12-30)23-28-20-4-2-3-19(24)21(20)29-23/h2-7,9-10,14H,8,11-12,26H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H21ClFN5/c1-13-5-15(7-16(25)6-13)17-9-27-10-18(22(17)30-11-14(8-26)12-30)23-28-20-4-2-3-19(24)21(20)29-23/h2-7,9-10,14H,8,11-12,26H2,1H3,(H,28,29)
AuxInfo	1/1/N:22,1,3,2,4,6,5,23,7,8,19,20,12,21,9,16,10,11,17,14,13,15,18,30,29,28,24,26,25,27/E:(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;d7s9;s8;s4d6;;s2d13;s10d11;d5s6;d3s13;s11;;;s19s20;s12;s21;s7d8;s13d18;s14s18;s15s19s20;s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s26;s28;s28;/rC:;.868,.5079,0;0,-1.0058,0;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;6.6502,-4.6351,0;.868,-1.5037,0;3.2858,-.5036,0;2.9438,-3.1406,0;4.1675,-3.8494,0;3.2013,-4.1068,0;9.1592,-3.7607,0;1.5103,-4.5574,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;.544,-4.8149,0;6.149,-5.5004,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;2.4607,-3.2694,0;2.8151,-2.6575,0;4.6506,-3.7206,0;4.2962,-4.3325,0;3.33,-4.59,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;1.639,-5.0405,0;1.3815,-4.0743,0;2.8483,.7865,0;.4139,-5.2977,0;.1909,-4.4608,0;
Duplicates	CHEMBL5193208_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193208_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193208_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193208_p0.sdf