CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198085 (2540999)

Formula C₂₂H₂₁F₂N₉O₂

MW 481.47

InChIKey LMKAKDXMHXKJEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.13

logP 1.7534

PSA 118.09

MR 125.428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.667

PM7_Total_Energy_ev -6179.56422

PM7_Electronic_Energy_ev -53439.87849

PM7_Dipole_Debye 7.60791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 436.65

PM7_COSMO_Volue_cubic_ang 527.63

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.304672954371654

OPENEYE_Name 1-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)N(CC3)c4ccc(cc4)n5ncnn5)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(C1=O)c1ccc(cc1)n1ncnn1)C)(Cn1ncnc1)O

InChI 1/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3

InChI_3D 1S/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22-/m1/s1

AuxInfo 1/0/N:19,6,4,5,2,3,1,18,17,7,20,8,9,10,21,14,13,12,11,15,16,22,34,35,23,24,25,26,27,28,31,30,29,32,33/E:(3,4)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;;;s17;;;s19;s11s20s21;s8d10;s9;d8;d9;d24;s10s20s25;s12s26s27;s13s16s17;s16s18s21;d16;s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s33;/rC:1.7449,4.418,0;-1.7798,9.629,0;-3.1846,8.6108,0;-1.1899,8.8151,0;-2.5947,7.7969,0;2.745,4.4196,0;2.7527,2.6845,0;;-3.862,11.8728,0;-1.308,.9518,0;1.2462,3.5453,0;-2.7742,9.5227,0;-1.5944,7.8949,0;3.2514,3.5573,0;1.7476,2.6741,0;-1.3192,6.1333,0;-.0061,7.0852,0;.3004,6.1333,0;-1.5053,4.5411,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-1.0015,0,0;-4.6725,11.2869,0;.3118,.9518,0;-3.0504,11.2878,0;-4.3627,10.3345,0;-.5007,1.5426,0;-3.3611,10.3324,0;-1.0075,7.0852,0;-.5068,5.5426,0;-2.2707,5.8255,0;-1.5038,3.5411,0;4.2513,3.5632,0;1.2515,1.8058,0;1.4936,4.8503,0;-1.5766,10.0858,0;-3.682,8.5598,0;-.6928,8.8682,0;-2.8,7.3409,0;2.993,4.8537,0;3.0059,2.2534,0;.2934,-.4049,0;-3.8624,12.3728,0;-1.7836,1.1061,0;-.0579,7.5825,0;.4831,7.1883,0;.7573,6.3364,0;.551,5.7006,0;-1.5045,4.0411,0;-2.0053,4.5403,0;-1.506,5.0411,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.0053,4.5434,0;-1.7531,3.1077,0;

Duplicates CHEMBL5198085

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198085.sdf

Formula	C₂₂H₂₁F₂N₉O₂
MW	481.47
InChIKey	LMKAKDXMHXKJEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.13
logP	1.7534
PSA	118.09
MR	125.428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.667
PM7_Total_Energy_ev	-6179.56422
PM7_Electronic_Energy_ev	-53439.87849
PM7_Dipole_Debye	7.60791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	436.65
PM7_COSMO_Volue_cubic_ang	527.63
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.304672954371654
OPENEYE_Name	1-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)N(CC3)c4ccc(cc4)n5ncnn5)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(C1=O)c1ccc(cc1)n1ncnn1)C)(Cn1ncnc1)O
InChI	1/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3
InChI_3D	1S/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22-/m1/s1
AuxInfo	1/0/N:19,6,4,5,2,3,1,18,17,7,20,8,9,10,21,14,13,12,11,15,16,22,34,35,23,24,25,26,27,28,31,30,29,32,33/E:(3,4)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;;;s17;;;s19;s11s20s21;s8d10;s9;d8;d9;d24;s10s20s25;s12s26s27;s13s16s17;s16s18s21;d16;s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s33;/rC:1.7449,4.418,0;-1.7798,9.629,0;-3.1846,8.6108,0;-1.1899,8.8151,0;-2.5947,7.7969,0;2.745,4.4196,0;2.7527,2.6845,0;;-3.862,11.8728,0;-1.308,.9518,0;1.2462,3.5453,0;-2.7742,9.5227,0;-1.5944,7.8949,0;3.2514,3.5573,0;1.7476,2.6741,0;-1.3192,6.1333,0;-.0061,7.0852,0;.3004,6.1333,0;-1.5053,4.5411,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-1.0015,0,0;-4.6725,11.2869,0;.3118,.9518,0;-3.0504,11.2878,0;-4.3627,10.3345,0;-.5007,1.5426,0;-3.3611,10.3324,0;-1.0075,7.0852,0;-.5068,5.5426,0;-2.2707,5.8255,0;-1.5038,3.5411,0;4.2513,3.5632,0;1.2515,1.8058,0;1.4936,4.8503,0;-1.5766,10.0858,0;-3.682,8.5598,0;-.6928,8.8682,0;-2.8,7.3409,0;2.993,4.8537,0;3.0059,2.2534,0;.2934,-.4049,0;-3.8624,12.3728,0;-1.7836,1.1061,0;-.0579,7.5825,0;.4831,7.1883,0;.7573,6.3364,0;.551,5.7006,0;-1.5045,4.0411,0;-2.0053,4.5403,0;-1.506,5.0411,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.0053,4.5434,0;-1.7531,3.1077,0;
Duplicates	CHEMBL5198085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198085.sdf