CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12550 (10318)

Formula C₂₆H₂₄F₄N₆O

MW 512.51

InChIKey SZBGQDXLNMELTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 4.64

logP 4.9942

PSA 67.15

MR 133.849

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.20797

PM7_Total_Energy_ev -6790.5989

PM7_Electronic_Energy_ev -58053.06022

PM7_Dipole_Debye 7.53863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 471.79

PM7_COSMO_Volue_cubic_ang 575.89

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.3864580643035973

OPENEYE_Name 4-fluoro-~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-4-piperidyl]-2-(trifluoromethyl)benzamide

SMILES c1ccc2c(c1)c(nnc2N3CCC(CC3)N(C(=O)c4ccc(cc4C(F)(F)F)F)C)c5ccnn5C

Canonical_SMILES Fc1ccc(c(c1)C(F)(F)F)C(=O)N(C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C)C

InChI 1/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

InChI_3D 1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

AuxInfo 1/0/N:25,24,1,2,3,4,6,5,7,19,20,9,21,22,8,14,23,10,11,12,13,16,15,17,18,26,34,35,36,37,27,28,29,32,30,31,33/E:(10,11)(13,14)(28,29,30)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;s7;d3;d4s10;s5;s8d12;s6d8;s10;d7s15;s11;s12;;;s19;s20;s19s20;;;s13;d9;d15;d17s28;s16s24s27;s17s21s22;s18s23s25;d18;s14;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;5.4917,-8.7125,0;6.137,-9.4832,0;1.786,2.0922,0;4.8067,-10.597,0;2.0938,3.0436,0;1.7358,0,0;1.7371,-1.0057,0;4.5072,-8.8879,0;4.1614,-9.8263,0;5.7977,-10.4294,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;3.3837,-7.5461,0;1.7359,-4.7674,0;3.4709,-4.7676,0;1.736,-3.7622,0;3.471,-3.7624,0;2.6034,-5.265,0;4.3598,1.7899,0;4.7118,-6.4342,0;3.1761,-9.9974,0;3.0942,3.0509,0;3.4735,.0022,0;3.4748,-1.0035,0;3.408,2.0966,0;2.6036,-3.2546,0;3.7268,-6.6068,0;2.3987,-7.7187,0;6.4397,-11.1961,0;3.3473,-10.9827,0;3.005,-9.0122,0;2.1909,-10.1686,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.6625,-8.2426,0;6.6292,-9.3955,0;1.3109,1.9365,0;4.6338,-11.0662,0;1.7982,3.4468,0;1.5658,-5.2376,0;1.2434,-4.681,0;3.9634,-4.6813,0;3.641,-5.2378,0;1.2438,-3.8499,0;1.5632,-3.293,0;3.6439,-3.2933,0;3.9633,-3.8503,0;2.2823,-5.6483,0;4.5131,2.2658,0;4.2064,1.314,0;4.8357,1.6366,0;4.6255,-5.9417,0;4.7981,-6.9267,0;5.2043,-6.3479,0;

Duplicates DB12550

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12550.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12550.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12550.sdf

Formula	C₂₆H₂₄F₄N₆O
MW	512.51
InChIKey	SZBGQDXLNMELTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	4.64
logP	4.9942
PSA	67.15
MR	133.849
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.20797
PM7_Total_Energy_ev	-6790.5989
PM7_Electronic_Energy_ev	-58053.06022
PM7_Dipole_Debye	7.53863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	471.79
PM7_COSMO_Volue_cubic_ang	575.89
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.3864580643035973
OPENEYE_Name	4-fluoro-~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-4-piperidyl]-2-(trifluoromethyl)benzamide
SMILES	c1ccc2c(c1)c(nnc2N3CCC(CC3)N(C(=O)c4ccc(cc4C(F)(F)F)F)C)c5ccnn5C
Canonical_SMILES	Fc1ccc(c(c1)C(F)(F)F)C(=O)N(C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C)C
InChI	1/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
InChI_3D	1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
AuxInfo	1/0/N:25,24,1,2,3,4,6,5,7,19,20,9,21,22,8,14,23,10,11,12,13,16,15,17,18,26,34,35,36,37,27,28,29,32,30,31,33/E:(10,11)(13,14)(28,29,30)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;s7;d3;d4s10;s5;s8d12;s6d8;s10;d7s15;s11;s12;;;s19;s20;s19s20;;;s13;d9;d15;d17s28;s16s24s27;s17s21s22;s18s23s25;d18;s14;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;5.4917,-8.7125,0;6.137,-9.4832,0;1.786,2.0922,0;4.8067,-10.597,0;2.0938,3.0436,0;1.7358,0,0;1.7371,-1.0057,0;4.5072,-8.8879,0;4.1614,-9.8263,0;5.7977,-10.4294,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;3.3837,-7.5461,0;1.7359,-4.7674,0;3.4709,-4.7676,0;1.736,-3.7622,0;3.471,-3.7624,0;2.6034,-5.265,0;4.3598,1.7899,0;4.7118,-6.4342,0;3.1761,-9.9974,0;3.0942,3.0509,0;3.4735,.0022,0;3.4748,-1.0035,0;3.408,2.0966,0;2.6036,-3.2546,0;3.7268,-6.6068,0;2.3987,-7.7187,0;6.4397,-11.1961,0;3.3473,-10.9827,0;3.005,-9.0122,0;2.1909,-10.1686,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.6625,-8.2426,0;6.6292,-9.3955,0;1.3109,1.9365,0;4.6338,-11.0662,0;1.7982,3.4468,0;1.5658,-5.2376,0;1.2434,-4.681,0;3.9634,-4.6813,0;3.641,-5.2378,0;1.2438,-3.8499,0;1.5632,-3.293,0;3.6439,-3.2933,0;3.9633,-3.8503,0;2.2823,-5.6483,0;4.5131,2.2658,0;4.2064,1.314,0;4.8357,1.6366,0;4.6255,-5.9417,0;4.7981,-6.9267,0;5.2043,-6.3479,0;
Duplicates	DB12550
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12550.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12550.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12550.sdf