CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188048 (2529987)

Formula C₂₃H₁₅F₆N₃O

MW 463.39

InChIKey SCSRPWBBDHKGCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.1416

PSA 46.09

MR 108

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.72934

PM7_Total_Energy_ev -6673.39494

PM7_Electronic_Energy_ev -48431.74811

PM7_Dipole_Debye 7.2275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 435.35

PM7_COSMO_Volue_cubic_ang 495.97

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.4606026355803343

OPENEYE_Name 2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyridazin-3-ylprop-2-ynyl)acetamide

SMILES C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3cccnn3

Canonical_SMILES O=C(N(c1ccccc1)CC#Cc1cccnn1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2

InChI_3D 1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2

AuxInfo 1/0/N:3,4,5,6,2,7,1,10,11,9,8,13,20,21,12,16,15,14,18,17,19,22,23,28,29,30,31,32,33,24,25,26,27/E:(2,3)(8,9)(24,25,26)(27,28,29)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;;d8;s4;d5;;s6;s1s7;s8d12;s9;s12d16;d10s11;;s2;s16s19;s15;s17;d13;d14s24;s18s19s20;d19;s22;s22;s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:2.6001,-.5012,0;3.4655,-1.0024,0;5.192,-5.0152,0;4.3252,-4.5165,0;6.0602,-4.5189,0;;.8674,-.4976,0;5.1967,2.7453,0;5.1953,1.7452,0;4.3265,-3.5113,0;6.0615,-3.5137,0;6.9318,2.7479,0;0,1.0051,0;1.7348,0,0;6.0605,3.2492,0;6.0667,1.244,0;6.9393,1.7428,0;5.1947,-3.0048,0;6.0628,-1.506,0;4.3308,-1.5036,0;6.0642,-.506,0;6.0575,4.2492,0;7.8061,1.2442,0;.8674,1.5126,0;1.7348,1.0051,0;5.1961,-2.0048,0;6.9282,-2.0072,0;7.0575,4.2522,0;5.0575,4.2461,0;6.0544,5.2491,0;7.3075,.3774,0;8.3048,2.111,0;8.6729,.7455,0;5.1913,-5.5152,0;3.8922,-4.7665,0;6.4925,-4.7701,0;-.4327,-.2506,0;.8674,-.9976,0;4.7633,2.9946,0;4.7624,1.4952,0;3.8931,-3.262,0;6.4956,-3.2656,0;7.3637,2.9999,0;-.4337,1.2538,0;4.5814,-1.0709,0;4.0802,-1.9363,0;5.5642,-.5053,0;6.5642,-.5067,0;

Duplicates CHEMBL5188048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188048.sdf

Formula	C₂₃H₁₅F₆N₃O
MW	463.39
InChIKey	SCSRPWBBDHKGCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.1416
PSA	46.09
MR	108
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.72934
PM7_Total_Energy_ev	-6673.39494
PM7_Electronic_Energy_ev	-48431.74811
PM7_Dipole_Debye	7.2275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	435.35
PM7_COSMO_Volue_cubic_ang	495.97
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.4606026355803343
OPENEYE_Name	2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyridazin-3-ylprop-2-ynyl)acetamide
SMILES	C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3cccnn3
Canonical_SMILES	O=C(N(c1ccccc1)CC#Cc1cccnn1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2
InChI_3D	1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2
AuxInfo	1/0/N:3,4,5,6,2,7,1,10,11,9,8,13,20,21,12,16,15,14,18,17,19,22,23,28,29,30,31,32,33,24,25,26,27/E:(2,3)(8,9)(24,25,26)(27,28,29)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;;d8;s4;d5;;s6;s1s7;s8d12;s9;s12d16;d10s11;;s2;s16s19;s15;s17;d13;d14s24;s18s19s20;d19;s22;s22;s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:2.6001,-.5012,0;3.4655,-1.0024,0;5.192,-5.0152,0;4.3252,-4.5165,0;6.0602,-4.5189,0;;.8674,-.4976,0;5.1967,2.7453,0;5.1953,1.7452,0;4.3265,-3.5113,0;6.0615,-3.5137,0;6.9318,2.7479,0;0,1.0051,0;1.7348,0,0;6.0605,3.2492,0;6.0667,1.244,0;6.9393,1.7428,0;5.1947,-3.0048,0;6.0628,-1.506,0;4.3308,-1.5036,0;6.0642,-.506,0;6.0575,4.2492,0;7.8061,1.2442,0;.8674,1.5126,0;1.7348,1.0051,0;5.1961,-2.0048,0;6.9282,-2.0072,0;7.0575,4.2522,0;5.0575,4.2461,0;6.0544,5.2491,0;7.3075,.3774,0;8.3048,2.111,0;8.6729,.7455,0;5.1913,-5.5152,0;3.8922,-4.7665,0;6.4925,-4.7701,0;-.4327,-.2506,0;.8674,-.9976,0;4.7633,2.9946,0;4.7624,1.4952,0;3.8931,-3.262,0;6.4956,-3.2656,0;7.3637,2.9999,0;-.4337,1.2538,0;4.5814,-1.0709,0;4.0802,-1.9363,0;5.5642,-.5053,0;6.5642,-.5067,0;
Duplicates	CHEMBL5188048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188048.sdf