CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191220 (2533516)

Formula C₂₄H₁₉FN₄O₂

MW 414.44

InChIKey YRWMHKIJYXOPKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.3132

PSA 71.25

MR 115.942

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.86279

PM7_Total_Energy_ev -5003.0296

PM7_Electronic_Energy_ev -43305.6084

PM7_Dipole_Debye 2.00012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 381.31

PM7_COSMO_Volue_cubic_ang 495.49

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.5898444780987884

OPENEYE_Name (3~{R})-1-[(1-benzyltriazol-4-yl)methyl]-3-(4-fluorophenyl)-3-hydroxy-indolin-2-one

SMILES c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)[C@]1(O)C(=O)N(c2c1cccc2)Cc1nnn(c1)Cc1ccccc1

InChI 1/C24H19FN4O2/c25-19-12-10-18(11-13-19)24(31)21-8-4-5-9-22(21)29(23(24)30)16-20-15-28(27-26-20)14-17-6-2-1-3-7-17/h1-13,15,31H,14,16H2

InChI_3D 1S/C24H19FN4O2/c25-19-12-10-18(11-13-19)24(31)21-8-4-5-9-22(21)29(23(24)30)16-20-15-28(27-26-20)14-17-6-2-1-3-7-17/h1-13,15,31H,14,16H2/t24-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,9,10,6,11,7,8,12,13,23,14,24,17,15,19,20,16,18,21,22,31,25,26,27,28,29,30/E:(2,3)(6,7)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;;s7d8;d6;d9s10;d11s16;s12d13;d14;;s15s16s21;s17;s20;s20;d25;s14s23s26;s18s21s24;d21;s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s30;/rC:2.0591,8.6514,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;2.6858,6.7412,0;1.736,1.0058,0;5.9503,-2.1928,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;2.9975,5.791,0;3.0028,2.268,0;4.2639,3.5298,0;4.265,4.5313,0;3.3093,4.8409,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;6.8163,-2.6929,0;1.9032,9.1265,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;6.3767,-.9364,0;5.0754,-3.1902,0;2.2251,4.0279,0;3.4726,5.9469,0;2.5224,5.6352,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4846,-1.9634,0;

Duplicates CHEMBL5191220;CHEMBL5196497

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191220.sdf

Formula	C₂₄H₁₉FN₄O₂
MW	414.44
InChIKey	YRWMHKIJYXOPKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.3132
PSA	71.25
MR	115.942
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.86279
PM7_Total_Energy_ev	-5003.0296
PM7_Electronic_Energy_ev	-43305.6084
PM7_Dipole_Debye	2.00012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	381.31
PM7_COSMO_Volue_cubic_ang	495.49
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.5898444780987884
OPENEYE_Name	(3~{R})-1-[(1-benzyltriazol-4-yl)methyl]-3-(4-fluorophenyl)-3-hydroxy-indolin-2-one
SMILES	c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)[C@]1(O)C(=O)N(c2c1cccc2)Cc1nnn(c1)Cc1ccccc1
InChI	1/C24H19FN4O2/c25-19-12-10-18(11-13-19)24(31)21-8-4-5-9-22(21)29(23(24)30)16-20-15-28(27-26-20)14-17-6-2-1-3-7-17/h1-13,15,31H,14,16H2
InChI_3D	1S/C24H19FN4O2/c25-19-12-10-18(11-13-19)24(31)21-8-4-5-9-22(21)29(23(24)30)16-20-15-28(27-26-20)14-17-6-2-1-3-7-17/h1-13,15,31H,14,16H2/t24-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,9,10,6,11,7,8,12,13,23,14,24,17,15,19,20,16,18,21,22,31,25,26,27,28,29,30/E:(2,3)(6,7)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;;s7d8;d6;d9s10;d11s16;s12d13;d14;;s15s16s21;s17;s20;s20;d25;s14s23s26;s18s21s24;d21;s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s30;/rC:2.0591,8.6514,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;2.6858,6.7412,0;1.736,1.0058,0;5.9503,-2.1928,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;2.9975,5.791,0;3.0028,2.268,0;4.2639,3.5298,0;4.265,4.5313,0;3.3093,4.8409,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;6.8163,-2.6929,0;1.9032,9.1265,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;6.3767,-.9364,0;5.0754,-3.1902,0;2.2251,4.0279,0;3.4726,5.9469,0;2.5224,5.6352,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4846,-1.9634,0;
Duplicates	CHEMBL5191220;CHEMBL5196497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191220.sdf