CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193497 (2535998)

Formula C₁₆H₁₆ClF₃N₈

MW 412.81

InChIKey VRJGIZJIIAGMLN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.053

PSA 84.13

MR 99.4667

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.85618

PM7_Total_Energy_ev -5331.9569

PM7_Electronic_Energy_ev -37704.63143

PM7_Dipole_Debye 9.30121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 387.67

PM7_COSMO_Volue_cubic_ang 432.45

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.4680358560794047

OPENEYE_Name ~{N}-[[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

SMILES c1cnc(nc1NCC2CCN(CC2)c3ccc4nnc(n4n3)Cl)C(F)(F)F

Canonical_SMILES Clc1nnc2n1nc(cc2)N1CCC(CC1)CNc1ccnc(n1)C(F)(F)F

InChI 1/C16H16ClF3N8/c17-15-25-24-12-1-2-13(26-28(12)15)27-7-4-10(5-8-27)9-22-11-3-6-21-14(23-11)16(18,19)20/h1-3,6,10H,4-5,7-9H2,(H,21,22,23)/f/h22H

InChI_3D 1S/C16H16ClF3N8/c17-15-25-24-12-1-2-13(26-28(12)15)27-7-4-10(5-8-27)9-22-11-3-6-21-14(23-11)16(18,19)20/h1-3,6,10H,4-5,7-9H2,(H,21,22,23)

AuxInfo 1/1/N:7,8,1,10,11,2,12,13,15,14,3,4,9,5,6,16,28,25,26,27,17,24,18,19,20,21,23,22/E:(4,5)(7,8)(18,19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s10s11;s14;s5;s2d5;d3s5;d4;d6s19;d9;s4s6s21;s9s12s13;s3s15;s16;s16;s16;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s24;/rC:-4.8681,-6.2141,0;-5.8579,-6.389,0;-4.5291,-5.2733,0;1.736,0,0;-6.1599,-4.6807,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-2.605,-2.5147,0;-3.2028,-4.1594,0;-6.8008,-3.9131,0;-6.5086,-5.6232,0;-5.1701,-4.5058,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-3.5444,-5.0992,0;-7.5684,-4.554,0;-6.0332,-3.2722,0;-7.4417,-3.1455,0;3.0028,-2.2695,0;-4.5461,-6.5965,0;-6.0273,-6.8594,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3989,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-3.0976,-2.429,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.2228,-5.4821,0;

Duplicates CHEMBL5193497

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193497.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193497.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193497.sdf

Formula	C₁₆H₁₆ClF₃N₈
MW	412.81
InChIKey	VRJGIZJIIAGMLN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.053
PSA	84.13
MR	99.4667
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.85618
PM7_Total_Energy_ev	-5331.9569
PM7_Electronic_Energy_ev	-37704.63143
PM7_Dipole_Debye	9.30121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	387.67
PM7_COSMO_Volue_cubic_ang	432.45
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.4680358560794047
OPENEYE_Name	~{N}-[[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILES	c1cnc(nc1NCC2CCN(CC2)c3ccc4nnc(n4n3)Cl)C(F)(F)F
Canonical_SMILES	Clc1nnc2n1nc(cc2)N1CCC(CC1)CNc1ccnc(n1)C(F)(F)F
InChI	1/C16H16ClF3N8/c17-15-25-24-12-1-2-13(26-28(12)15)27-7-4-10(5-8-27)9-22-11-3-6-21-14(23-11)16(18,19)20/h1-3,6,10H,4-5,7-9H2,(H,21,22,23)/f/h22H
InChI_3D	1S/C16H16ClF3N8/c17-15-25-24-12-1-2-13(26-28(12)15)27-7-4-10(5-8-27)9-22-11-3-6-21-14(23-11)16(18,19)20/h1-3,6,10H,4-5,7-9H2,(H,21,22,23)
AuxInfo	1/1/N:7,8,1,10,11,2,12,13,15,14,3,4,9,5,6,16,28,25,26,27,17,24,18,19,20,21,23,22/E:(4,5)(7,8)(18,19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s10s11;s14;s5;s2d5;d3s5;d4;d6s19;d9;s4s6s21;s9s12s13;s3s15;s16;s16;s16;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s24;/rC:-4.8681,-6.2141,0;-5.8579,-6.389,0;-4.5291,-5.2733,0;1.736,0,0;-6.1599,-4.6807,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-2.605,-2.5147,0;-3.2028,-4.1594,0;-6.8008,-3.9131,0;-6.5086,-5.6232,0;-5.1701,-4.5058,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-3.5444,-5.0992,0;-7.5684,-4.554,0;-6.0332,-3.2722,0;-7.4417,-3.1455,0;3.0028,-2.2695,0;-4.5461,-6.5965,0;-6.0273,-6.8594,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3989,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-3.0976,-2.429,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;-3.2228,-5.4821,0;
Duplicates	CHEMBL5193497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193497.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193497.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193497.sdf