CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189224 (2531285)

Formula C₁₅H₁₄ClF₃N₈

MW 398.78

InChIKey PJPTXJHYYTZLCG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.1776

PSA 92.92

MR 91.6304

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.03086

PM7_Total_Energy_ev -5182.29419

PM7_Electronic_Energy_ev -36843.92681

PM7_Dipole_Debye 13.80321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 373.78

PM7_COSMO_Volue_cubic_ang 420.34

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 3.502611986217081

OPENEYE_Name (1~{S},3~{R})-~{N}1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}3-[2-(trifluoromethyl)pyrimidin-4-yl]cyclopentane-1,3-diamine

SMILES c1cnc(nc1NC2CCC(C2)Nc3ccc4nnc(n4n3)Cl)C(F)(F)F

Canonical_SMILES Clc1nnc2n1nc(cc2)N[C@H]1CC[C@H](C1)Nc1ccnc(n1)C(F)(F)F

InChI 1/C15H14ClF3N8/c16-14-25-24-12-4-3-11(26-27(12)14)22-9-2-1-8(7-9)21-10-5-6-20-13(23-10)15(17,18)19/h3-6,8-9H,1-2,7H2,(H,22,26)(H,20,21,23)/f/h21-22H

InChI_3D 1S/C15H14ClF3N8/c16-14-25-24-12-4-3-11(26-27(12)14)22-9-2-1-8(7-9)21-10-5-6-20-13(23-10)15(17,18)19/h3-6,8-9H,1-2,7H2,(H,22,26)(H,20,21,23)/t8-,9+/m1/s1

AuxInfo 1/1/N:10,11,8,7,1,2,12,13,14,3,9,4,5,6,15,27,24,25,26,16,22,23,17,18,19,20,21/E:(17,18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;s10;;s10s12;s11s12;s5;s2d5;d3s5;d4;d6s18;d9;s4s6s20;s3s13;s9s14;s15;s15;s15;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s22;s23;/rC:-.3035,-7.8734,0;-.7114,-8.792,0;-.8943,-7.0666,0;1.736,0,0;-2.2969,-8.088,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.2628,-4.0675,0;-1.8574,-3.1519,0;-.6496,-4.2343,0;-1.5186,-4.7379,0;-.8629,-3.257,0;-3.2916,-8.1907,0;-1.7101,-8.9039,0;-1.889,-7.1694,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.4885,-6.1527,0;-.8653,-1.507,0;-3.189,-9.1854,0;-3.3943,-7.196,0;-4.2863,-8.2934,0;3.0028,-2.2695,0;.1936,-7.8199,0;-.4159,-9.1954,0;.868,1.0079,0;-.4337,.2487,0;-2.5565,-4.4722,0;-2.6961,-3.8181,0;-2.3331,-2.9979,0;-1.7535,-2.6628,0;-.1747,-4.0778,0;-.4449,-4.6904,0;-1.8901,-5.0726,0;-.3658,-3.203,0;.0087,-6.0999,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5189224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189224.sdf

Formula	C₁₅H₁₄ClF₃N₈
MW	398.78
InChIKey	PJPTXJHYYTZLCG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.1776
PSA	92.92
MR	91.6304
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.03086
PM7_Total_Energy_ev	-5182.29419
PM7_Electronic_Energy_ev	-36843.92681
PM7_Dipole_Debye	13.80321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	373.78
PM7_COSMO_Volue_cubic_ang	420.34
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	3.502611986217081
OPENEYE_Name	(1~{S},3~{R})-~{N}1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}3-[2-(trifluoromethyl)pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILES	c1cnc(nc1NC2CCC(C2)Nc3ccc4nnc(n4n3)Cl)C(F)(F)F
Canonical_SMILES	Clc1nnc2n1nc(cc2)N[C@H]1CC[C@H](C1)Nc1ccnc(n1)C(F)(F)F
InChI	1/C15H14ClF3N8/c16-14-25-24-12-4-3-11(26-27(12)14)22-9-2-1-8(7-9)21-10-5-6-20-13(23-10)15(17,18)19/h3-6,8-9H,1-2,7H2,(H,22,26)(H,20,21,23)/f/h21-22H
InChI_3D	1S/C15H14ClF3N8/c16-14-25-24-12-4-3-11(26-27(12)14)22-9-2-1-8(7-9)21-10-5-6-20-13(23-10)15(17,18)19/h3-6,8-9H,1-2,7H2,(H,22,26)(H,20,21,23)/t8-,9+/m1/s1
AuxInfo	1/1/N:10,11,8,7,1,2,12,13,14,3,9,4,5,6,15,27,24,25,26,16,22,23,17,18,19,20,21/E:(17,18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;s10;;s10s12;s11s12;s5;s2d5;d3s5;d4;d6s18;d9;s4s6s20;s3s13;s9s14;s15;s15;s15;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s22;s23;/rC:-.3035,-7.8734,0;-.7114,-8.792,0;-.8943,-7.0666,0;1.736,0,0;-2.2969,-8.088,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.2628,-4.0675,0;-1.8574,-3.1519,0;-.6496,-4.2343,0;-1.5186,-4.7379,0;-.8629,-3.257,0;-3.2916,-8.1907,0;-1.7101,-8.9039,0;-1.889,-7.1694,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.4885,-6.1527,0;-.8653,-1.507,0;-3.189,-9.1854,0;-3.3943,-7.196,0;-4.2863,-8.2934,0;3.0028,-2.2695,0;.1936,-7.8199,0;-.4159,-9.1954,0;.868,1.0079,0;-.4337,.2487,0;-2.5565,-4.4722,0;-2.6961,-3.8181,0;-2.3331,-2.9979,0;-1.7535,-2.6628,0;-.1747,-4.0778,0;-.4449,-4.6904,0;-1.8901,-5.0726,0;-.3658,-3.203,0;.0087,-6.0999,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5189224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189224.sdf