CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195400_p0 (2538113)

Formula C₂₂H₂₃F₄N₅

MW 433.46

InChIKey PYPBLFWWKTTZTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.1648

PSA 36.67

MR 115.967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.90242

PM7_Total_Energy_ev -5803.6563

PM7_Electronic_Energy_ev -45767.45217

PM7_Dipole_Debye 8.10819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 421.56

PM7_COSMO_Volue_cubic_ang 491.32

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 3.417468103699388

OPENEYE_Name 3-(cyclopropylmethyl)-7-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

SMILES c1ccc(c(c1)N2CCN(CC2)Cc3ccn4c(c3C(F)(F)F)nnc4CC5CC5)F

Canonical_SMILES Fc1ccccc1N1CCN(CC1)Cc1ccn2c(c1C(F)(F)F)nnc2CC1CC1

InChI 1/C22H23F4N5/c23-17-3-1-2-4-18(17)30-11-9-29(10-12-30)14-16-7-8-31-19(13-15-5-6-15)27-28-21(31)20(16)22(24,25)26/h1-4,7-8,15H,5-6,9-14H2

InChI_3D 1S/C22H23F4N5/c23-17-3-1-2-4-18(17)30-11-9-29(10-12-30)14-16-7-8-31-19(13-15-5-6-15)27-28-21(31)20(16)22(24,25)26/h1-4,7-8,15H,5-6,9-14H2

AuxInfo 1/0/N:2,1,4,3,13,14,9,10,17,18,15,16,20,21,19,12,6,5,8,11,7,22,28,29,30,31,24,23,27,26,25/E:(5,6)(9,10)(11,12)(24,25,26)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s7;s9d11;;s13;;;s15;s16;s13s14;s8s19;s12;s11;d7;d8s23;s7s8s10;s5s15s16;s17s18s21;s6;s22;s22;s22;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;/rC:-5.1964,-5.0234,0;-6.0661,-4.5297,0;-4.3311,-4.5222,0;-6.0704,-3.5245,0;-4.3354,-3.517,0;-5.2051,-3.0131,0;1.736,-1.0071,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;4.5359,2.7876,0;4.1617,3.715,0;-3.4743,-2.0158,0;-2.6048,-3.5169,0;-2.6046,-1.512,0;-1.735,-3.0132,0;3.5437,2.9264,0;3.0029,1.262,0;-.8653,-1.507,0;.867,-3.2537,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;-3.4701,-3.0158,0;-1.7306,-2.0082,0;-5.2095,-2.0131,0;1.867,-3.2543,0;-.133,-3.2531,0;.8664,-4.2537,0;-5.1942,-5.5234,0;-6.4976,-4.7822,0;-3.8973,-4.7709,0;-6.5053,-3.2777,0;-.4337,.2487,0;.868,1.0079,0;5.025,2.8916,0;4.5535,2.2879,0;3.8275,4.0869,0;4.5859,3.9796,0;-3.9664,-2.1042,0;-3.6464,-1.5463,0;-2.2832,-3.8998,0;-2.9263,-3.8998,0;-2.9272,-1.1301,0;-2.2852,-1.1273,0;-1.2424,-2.9276,0;-1.5643,-3.4831,0;3.1024,3.1614,0;2.5273,1.4166,0;3.4784,1.1075,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;

Duplicates CHEMBL5195400_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p0.sdf

Formula	C₂₂H₂₃F₄N₅
MW	433.46
InChIKey	PYPBLFWWKTTZTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.1648
PSA	36.67
MR	115.967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.90242
PM7_Total_Energy_ev	-5803.6563
PM7_Electronic_Energy_ev	-45767.45217
PM7_Dipole_Debye	8.10819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	421.56
PM7_COSMO_Volue_cubic_ang	491.32
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	3.417468103699388
OPENEYE_Name	3-(cyclopropylmethyl)-7-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILES	c1ccc(c(c1)N2CCN(CC2)Cc3ccn4c(c3C(F)(F)F)nnc4CC5CC5)F
Canonical_SMILES	Fc1ccccc1N1CCN(CC1)Cc1ccn2c(c1C(F)(F)F)nnc2CC1CC1
InChI	1/C22H23F4N5/c23-17-3-1-2-4-18(17)30-11-9-29(10-12-30)14-16-7-8-31-19(13-15-5-6-15)27-28-21(31)20(16)22(24,25)26/h1-4,7-8,15H,5-6,9-14H2
InChI_3D	1S/C22H23F4N5/c23-17-3-1-2-4-18(17)30-11-9-29(10-12-30)14-16-7-8-31-19(13-15-5-6-15)27-28-21(31)20(16)22(24,25)26/h1-4,7-8,15H,5-6,9-14H2
AuxInfo	1/0/N:2,1,4,3,13,14,9,10,17,18,15,16,20,21,19,12,6,5,8,11,7,22,28,29,30,31,24,23,27,26,25/E:(5,6)(9,10)(11,12)(24,25,26)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s7;s9d11;;s13;;;s15;s16;s13s14;s8s19;s12;s11;d7;d8s23;s7s8s10;s5s15s16;s17s18s21;s6;s22;s22;s22;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;/rC:-5.1964,-5.0234,0;-6.0661,-4.5297,0;-4.3311,-4.5222,0;-6.0704,-3.5245,0;-4.3354,-3.517,0;-5.2051,-3.0131,0;1.736,-1.0071,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;4.5359,2.7876,0;4.1617,3.715,0;-3.4743,-2.0158,0;-2.6048,-3.5169,0;-2.6046,-1.512,0;-1.735,-3.0132,0;3.5437,2.9264,0;3.0029,1.262,0;-.8653,-1.507,0;.867,-3.2537,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;-3.4701,-3.0158,0;-1.7306,-2.0082,0;-5.2095,-2.0131,0;1.867,-3.2543,0;-.133,-3.2531,0;.8664,-4.2537,0;-5.1942,-5.5234,0;-6.4976,-4.7822,0;-3.8973,-4.7709,0;-6.5053,-3.2777,0;-.4337,.2487,0;.868,1.0079,0;5.025,2.8916,0;4.5535,2.2879,0;3.8275,4.0869,0;4.5859,3.9796,0;-3.9664,-2.1042,0;-3.6464,-1.5463,0;-2.2832,-3.8998,0;-2.9263,-3.8998,0;-2.9272,-1.1301,0;-2.2852,-1.1273,0;-1.2424,-2.9276,0;-1.5643,-3.4831,0;3.1024,3.1614,0;2.5273,1.4166,0;3.4784,1.1075,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;
Duplicates	CHEMBL5195400_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p0.sdf