CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188862 (2530874)

Formula C₁₄H₁₂ClF₃N₈

MW 384.76

InChIKey QOMUFVSBDAXVTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.0431

PSA 75.34

MR 92.882

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.27145

PM7_Total_Energy_ev -5031.6414

PM7_Electronic_Energy_ev -33866.79042

PM7_Dipole_Debye 7.90643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 353.38

PM7_COSMO_Volue_cubic_ang 391.29

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 3.540512195121951

OPENEYE_Name 3-chloro-6-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1cnc(nc1N2CCN(CC2)c3ccc4nnc(n4n3)Cl)C(F)(F)F

Canonical_SMILES Clc1nnc2n1nc(cc2)N1CCN(CC1)c1ccnc(n1)C(F)(F)F

InChI 1/C14H12ClF3N8/c15-13-22-21-10-1-2-11(23-26(10)13)25-7-5-24(6-8-25)9-3-4-19-12(20-9)14(16,17)18/h1-4H,5-8H2

InChI_3D 1S/C14H12ClF3N8/c15-13-22-21-10-1-2-11(23-26(10)13)25-7-5-24(6-8-25)9-3-4-19-12(20-9)14(16,17)18/h1-4H,5-8H2

AuxInfo 1/0/N:7,8,1,2,10,11,12,13,3,4,9,5,6,14,26,23,24,25,15,16,17,18,19,21,22,20/E:(5,6)(7,8)(16,17,18)/rA:38nCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s5;s2d5;d3s5;d4;d6s17;d9;s4s6s19;s3s10s11;s9s12s13;s14;s14;s14;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-3.466,-4.0158,0;-4.3357,-4.5195,0;-3.4701,-3.0158,0;1.736,0,0;-5.2052,-3.0184,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;-6.0705,-2.5171,0;-5.2096,-4.0233,0;-4.3355,-2.5146,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.6048,-2.5146,0;-.8653,-1.507,0;-6.5718,-3.3824,0;-5.5692,-1.6518,0;-6.9358,-2.0158,0;3.0028,-2.2695,0;-3.0322,-4.2645,0;-4.3335,-5.0195,0;.868,1.0079,0;-.4337,.2487,0;-3.1011,-1.603,0;-2.7811,-1.0451,0;-1.4179,-3.3986,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.6261,0;-.3771,-2.4263,0;-.699,-2.9819,0;

Duplicates CHEMBL5188862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188862.sdf

Formula	C₁₄H₁₂ClF₃N₈
MW	384.76
InChIKey	QOMUFVSBDAXVTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.0431
PSA	75.34
MR	92.882
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.27145
PM7_Total_Energy_ev	-5031.6414
PM7_Electronic_Energy_ev	-33866.79042
PM7_Dipole_Debye	7.90643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	353.38
PM7_COSMO_Volue_cubic_ang	391.29
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	3.540512195121951
OPENEYE_Name	3-chloro-6-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1cnc(nc1N2CCN(CC2)c3ccc4nnc(n4n3)Cl)C(F)(F)F
Canonical_SMILES	Clc1nnc2n1nc(cc2)N1CCN(CC1)c1ccnc(n1)C(F)(F)F
InChI	1/C14H12ClF3N8/c15-13-22-21-10-1-2-11(23-26(10)13)25-7-5-24(6-8-25)9-3-4-19-12(20-9)14(16,17)18/h1-4H,5-8H2
InChI_3D	1S/C14H12ClF3N8/c15-13-22-21-10-1-2-11(23-26(10)13)25-7-5-24(6-8-25)9-3-4-19-12(20-9)14(16,17)18/h1-4H,5-8H2
AuxInfo	1/0/N:7,8,1,2,10,11,12,13,3,4,9,5,6,14,26,23,24,25,15,16,17,18,19,21,22,20/E:(5,6)(7,8)(16,17,18)/rA:38nCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s5;s2d5;d3s5;d4;d6s17;d9;s4s6s19;s3s10s11;s9s12s13;s14;s14;s14;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-3.466,-4.0158,0;-4.3357,-4.5195,0;-3.4701,-3.0158,0;1.736,0,0;-5.2052,-3.0184,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;-6.0705,-2.5171,0;-5.2096,-4.0233,0;-4.3355,-2.5146,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.6048,-2.5146,0;-.8653,-1.507,0;-6.5718,-3.3824,0;-5.5692,-1.6518,0;-6.9358,-2.0158,0;3.0028,-2.2695,0;-3.0322,-4.2645,0;-4.3335,-5.0195,0;.868,1.0079,0;-.4337,.2487,0;-3.1011,-1.603,0;-2.7811,-1.0451,0;-1.4179,-3.3986,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.6261,0;-.3771,-2.4263,0;-.699,-2.9819,0;
Duplicates	CHEMBL5188862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188862.sdf