CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195400_p7 (2538114)

Formula C₂₂H₂₄F₄N₅

MW 434.46

InChIKey PYPBLFWWKTTZTR-WPPSNVQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.379

PSA 37.87

MR 116.93

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.23439

PM7_Total_Energy_ev -5810.58797

PM7_Electronic_Energy_ev -46411.04294

PM7_Dipole_Debye 12.13688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.445

PM7_LUMO_Energy_ev -4.807

PM7_COSMO_Area_square_ang 419.85

PM7_COSMO_Volue_cubic_ang 493.33

PM7_Electron_Affinity_ev 4.807

PM7_Ionization_Energy_ev 11.445

PM7_Energy_Gap_ev 6.638

PM7_Global_Hardness_ev 3.319

PM7_Global_Softness_ev 0.30129557095510695

PM7_Chemical_Potential_ev -8.126

PM7_Electronigativity_ev 8.126

PM7_Back_Donation_Energy_ev -0.82975

PM7_Electrophilicity_ev 9.947555890328411

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)Cc3ccn4c(c3C(F)(F)F)nnc4CC5CC5)F

Canonical_SMILES Fc1ccccc1N1CC[NH+](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/p+1/fC22H24F4N5/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+FFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.9728,-2.4573,0;-7.3199,-1.5195,0;-5.9881,-2.6315,0;-6.6756,-.7479,0;-5.3438,-1.8599,0;-5.6843,-.9142,0;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;-3.7181,-1.2666,0;-4.0202,-2.9748,0;-2.7283,-1.4416,0;-3.0305,-3.1499,0;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;-4.3591,-2.034,0;-2.3796,-2.3841,0;-5.0434,-.1465,0;1.867,-3.2543,0;-.133,-3.2531,0;.8664,-4.2537,0;-7.2933,-2.8411,0;-7.8126,-1.4345,0;-5.8166,-3.1011,0;-6.8492,-.2789,0;-.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;-4.1514,-1.0171,0;-3.5472,-.7966,0;-4.0209,-3.4748,0;-4.5128,-3.0605,0;-2.729,-.9416,0;-2.2362,-1.3531,0;-2.5985,-3.4018,0;-3.2026,-3.6193,0;3.1024,3.1614,0;2.5273,1.4166,0;3.4784,1.1075,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.0592,-2.7679,0;

Duplicates CHEMBL5195400_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p7.sdf

Formula	C₂₂H₂₄F₄N₅
MW	434.46
InChIKey	PYPBLFWWKTTZTR-WPPSNVQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.379
PSA	37.87
MR	116.93
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.23439
PM7_Total_Energy_ev	-5810.58797
PM7_Electronic_Energy_ev	-46411.04294
PM7_Dipole_Debye	12.13688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.445
PM7_LUMO_Energy_ev	-4.807
PM7_COSMO_Area_square_ang	419.85
PM7_COSMO_Volue_cubic_ang	493.33
PM7_Electron_Affinity_ev	4.807
PM7_Ionization_Energy_ev	11.445
PM7_Energy_Gap_ev	6.638
PM7_Global_Hardness_ev	3.319
PM7_Global_Softness_ev	0.30129557095510695
PM7_Chemical_Potential_ev	-8.126
PM7_Electronigativity_ev	8.126
PM7_Back_Donation_Energy_ev	-0.82975
PM7_Electrophilicity_ev	9.947555890328411
OPENEYE_Name	3-(cyclopropylmethyl)-7-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)Cc3ccn4c(c3C(F)(F)F)nnc4CC5CC5)F
Canonical_SMILES	Fc1ccccc1N1CC[NH+](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/p+1/fC22H24F4N5/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+FFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.9728,-2.4573,0;-7.3199,-1.5195,0;-5.9881,-2.6315,0;-6.6756,-.7479,0;-5.3438,-1.8599,0;-5.6843,-.9142,0;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;-3.7181,-1.2666,0;-4.0202,-2.9748,0;-2.7283,-1.4416,0;-3.0305,-3.1499,0;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;-4.3591,-2.034,0;-2.3796,-2.3841,0;-5.0434,-.1465,0;1.867,-3.2543,0;-.133,-3.2531,0;.8664,-4.2537,0;-7.2933,-2.8411,0;-7.8126,-1.4345,0;-5.8166,-3.1011,0;-6.8492,-.2789,0;-.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;-4.1514,-1.0171,0;-3.5472,-.7966,0;-4.0209,-3.4748,0;-4.5128,-3.0605,0;-2.729,-.9416,0;-2.2362,-1.3531,0;-2.5985,-3.4018,0;-3.2026,-3.6193,0;3.1024,3.1614,0;2.5273,1.4166,0;3.4784,1.1075,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.0592,-2.7679,0;
Duplicates	CHEMBL5195400_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195400_p7.sdf