CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196410 (2539201)

Formula C₁₅H₁₂ClF₃N₆O

MW 384.75

InChIKey GZPZLBPJFAJOPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.63508

PSA 80.91

MR 86.589

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.22818

PM7_Total_Energy_ev -5078.46584

PM7_Electronic_Energy_ev -34548.03783

PM7_Dipole_Debye 11.1858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 360.29

PM7_COSMO_Volue_cubic_ang 409.37

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.1045364844994485

OPENEYE_Name 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]propanenitrile

SMILES C(#N)CCn1cc(n2c(c1=O)cc(n2)Cn3c(cc(n3)C(F)(F)F)Cl)C

Canonical_SMILES N#CCCn1cc(C)n2c(c1=O)cc(n2)Cn1nc(cc1Cl)C(F)(F)F

InChI 1/C15H12ClF3N6O/c1-9-7-23(4-2-3-20)14(26)11-5-10(21-25(9)11)8-24-13(16)6-12(22-24)15(17,18)19/h5-7H,2,4,8H2,1H3

InChI_3D 1S/C15H12ClF3N6O/c1-9-7-23(4-2-3-20)14(26)11-5-10(21-25(9)11)8-24-13(16)6-12(22-24)15(17,18)19/h5-7H,2,4,8H2,1H3

AuxInfo 1/0/N:11,12,1,14,2,3,8,13,10,5,4,6,7,9,15,26,23,24,25,16,17,18,21,20,19,22/E:(17,18,19)/rA:38nCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHH/rB:;;d2;s2;s3;d3;;s4;d8;s10;s1;s5;s12;s6;t1;d5;d6;s4s10s17;s7s13s18;s8s9s14;d9;s15;s15;s15;s7;s2;s3;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-2.6024,2.4982,0;2.6938,1.3168,0;6.8282,1.004,0;1.736,1.0058,0;3.2858,.5022,0;6.8271,.004,0;5.8753,1.312,0;;.868,1.5137,0;.868,-.4979,0;.8674,-1.4979,0;-1.735,2.0008,0;4.2858,.5023,0;-.8675,1.5033,0;7.6372,-.5822,0;-3.4699,2.9957,0;2.6938,-.3126,0;5.8772,-.3098,0;1.736,-.0013,0;5.2858,.5023,0;0,1.0058,0;.868,2.5137,0;8.2234,.2279,0;7.0509,-1.3924,0;8.4473,-1.1685,0;5.566,2.263,0;2.8483,1.7923,0;7.2327,1.2979,0;-.4327,-.2506,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-1.4862,2.4345,0;-1.9837,1.567,0;4.2858,1.0023,0;4.2858,.0023,0;-.6187,1.937,0;-1.1162,1.0695,0;

Duplicates CHEMBL5196410

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196410.sdf

Formula	C₁₅H₁₂ClF₃N₆O
MW	384.75
InChIKey	GZPZLBPJFAJOPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.63508
PSA	80.91
MR	86.589
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.22818
PM7_Total_Energy_ev	-5078.46584
PM7_Electronic_Energy_ev	-34548.03783
PM7_Dipole_Debye	11.1858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	360.29
PM7_COSMO_Volue_cubic_ang	409.37
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.1045364844994485
OPENEYE_Name	3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]propanenitrile
SMILES	C(#N)CCn1cc(n2c(c1=O)cc(n2)Cn3c(cc(n3)C(F)(F)F)Cl)C
Canonical_SMILES	N#CCCn1cc(C)n2c(c1=O)cc(n2)Cn1nc(cc1Cl)C(F)(F)F
InChI	1/C15H12ClF3N6O/c1-9-7-23(4-2-3-20)14(26)11-5-10(21-25(9)11)8-24-13(16)6-12(22-24)15(17,18)19/h5-7H,2,4,8H2,1H3
InChI_3D	1S/C15H12ClF3N6O/c1-9-7-23(4-2-3-20)14(26)11-5-10(21-25(9)11)8-24-13(16)6-12(22-24)15(17,18)19/h5-7H,2,4,8H2,1H3
AuxInfo	1/0/N:11,12,1,14,2,3,8,13,10,5,4,6,7,9,15,26,23,24,25,16,17,18,21,20,19,22/E:(17,18,19)/rA:38nCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHH/rB:;;d2;s2;s3;d3;;s4;d8;s10;s1;s5;s12;s6;t1;d5;d6;s4s10s17;s7s13s18;s8s9s14;d9;s15;s15;s15;s7;s2;s3;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-2.6024,2.4982,0;2.6938,1.3168,0;6.8282,1.004,0;1.736,1.0058,0;3.2858,.5022,0;6.8271,.004,0;5.8753,1.312,0;;.868,1.5137,0;.868,-.4979,0;.8674,-1.4979,0;-1.735,2.0008,0;4.2858,.5023,0;-.8675,1.5033,0;7.6372,-.5822,0;-3.4699,2.9957,0;2.6938,-.3126,0;5.8772,-.3098,0;1.736,-.0013,0;5.2858,.5023,0;0,1.0058,0;.868,2.5137,0;8.2234,.2279,0;7.0509,-1.3924,0;8.4473,-1.1685,0;5.566,2.263,0;2.8483,1.7923,0;7.2327,1.2979,0;-.4327,-.2506,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-1.4862,2.4345,0;-1.9837,1.567,0;4.2858,1.0023,0;4.2858,.0023,0;-.6187,1.937,0;-1.1162,1.0695,0;
Duplicates	CHEMBL5196410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196410.sdf