CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193932 (2536491)

Formula C₂₃H₂₂F₂N₈O₂

MW 480.48

InChIKey FTIPDZYOVFQUCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.3584

PSA 105.2

MR 127.633

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.68876

PM7_Total_Energy_ev -6130.23037

PM7_Electronic_Energy_ev -53352.9791

PM7_Dipole_Debye 9.32585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 439.82

PM7_COSMO_Volue_cubic_ang 532.17

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.0111345530482483

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-(triazol-1-yl)phenyl]imidazolidin-2-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)N(CC3)c4ccc(cc4)n5ccnn5)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(C1=O)c1ccc(cc1)n1ccnn1)C)(Cn1ncnc1)O

InChI 1/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3

InChI_3D 1S/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3/t16-,23-/m1/s1

AuxInfo 1/0/N:20,6,4,5,2,3,1,8,9,19,18,7,21,10,11,22,15,14,13,12,16,17,23,34,35,25,24,26,27,29,31,30,28,32,33/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d8;;;s1;s2d3;s4d5;s6d7;s7d12;;;s18;;;s20;s12s21s22;s8;s10d11;d10;d24;s9s13s27;s11s21s26;s14s17s18;s17s19s22;d17;s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s33;/rC:1.1523,9.3289,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;1.962,9.9157,0;.9478,11.3236,0;;-.3065,.9518,0;-2.8572,11.876,0;-3.3554,10.3369,0;.2357,9.7415,0;.4993,2.5426,0;.4962,4.553,0;1.8645,10.911,0;.1288,10.7409,0;-.3172,6.1396,0;1.3046,6.1419,0;.9927,7.0921,0;-1.4041,7.3179,0;-1.7681,9.5242,0;-.5944,7.9048,0;-1.1813,8.7145,0;1.0015,0,0;-3.6672,11.287,0;-2.0453,11.2895,0;1.3133,.9518,0;.5008,1.5426,0;-2.355,10.3339,0;.4947,5.553,0;-.0076,7.0951,0;-1.2678,5.8289,0;-1.991,8.1276,0;2.6767,11.4943,0;-.7831,11.1514,0;1.2032,8.8315,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;2.418,9.7105,0;.8991,11.8212,0;-.2944,-.4041,0;-.7821,1.1061,0;-2.858,12.376,0;-3.6493,9.9324,0;1.5551,5.7092,0;1.7609,6.3463,0;1.4816,7.1965,0;.9409,7.5894,0;-1.6975,7.7228,0;-1.1107,6.9131,0;-1.809,7.0245,0;-1.3633,9.8176,0;-2.173,9.2307,0;-.1896,8.1982,0;-2.4475,8.3315,0;

Duplicates CHEMBL5193932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193932.sdf

Formula	C₂₃H₂₂F₂N₈O₂
MW	480.48
InChIKey	FTIPDZYOVFQUCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.3584
PSA	105.2
MR	127.633
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.68876
PM7_Total_Energy_ev	-6130.23037
PM7_Electronic_Energy_ev	-53352.9791
PM7_Dipole_Debye	9.32585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	439.82
PM7_COSMO_Volue_cubic_ang	532.17
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.0111345530482483
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-(triazol-1-yl)phenyl]imidazolidin-2-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)N(CC3)c4ccc(cc4)n5ccnn5)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(C1=O)c1ccc(cc1)n1ccnn1)C)(Cn1ncnc1)O
InChI	1/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3
InChI_3D	1S/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-28-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-9-8-27-29-33/h2-9,12,14-16,35H,10-11,13H2,1H3/t16-,23-/m1/s1
AuxInfo	1/0/N:20,6,4,5,2,3,1,8,9,19,18,7,21,10,11,22,15,14,13,12,16,17,23,34,35,25,24,26,27,29,31,30,28,32,33/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d8;;;s1;s2d3;s4d5;s6d7;s7d12;;;s18;;;s20;s12s21s22;s8;s10d11;d10;d24;s9s13s27;s11s21s26;s14s17s18;s17s19s22;d17;s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s33;/rC:1.1523,9.3289,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;1.962,9.9157,0;.9478,11.3236,0;;-.3065,.9518,0;-2.8572,11.876,0;-3.3554,10.3369,0;.2357,9.7415,0;.4993,2.5426,0;.4962,4.553,0;1.8645,10.911,0;.1288,10.7409,0;-.3172,6.1396,0;1.3046,6.1419,0;.9927,7.0921,0;-1.4041,7.3179,0;-1.7681,9.5242,0;-.5944,7.9048,0;-1.1813,8.7145,0;1.0015,0,0;-3.6672,11.287,0;-2.0453,11.2895,0;1.3133,.9518,0;.5008,1.5426,0;-2.355,10.3339,0;.4947,5.553,0;-.0076,7.0951,0;-1.2678,5.8289,0;-1.991,8.1276,0;2.6767,11.4943,0;-.7831,11.1514,0;1.2032,8.8315,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;2.418,9.7105,0;.8991,11.8212,0;-.2944,-.4041,0;-.7821,1.1061,0;-2.858,12.376,0;-3.6493,9.9324,0;1.5551,5.7092,0;1.7609,6.3463,0;1.4816,7.1965,0;.9409,7.5894,0;-1.6975,7.7228,0;-1.1107,6.9131,0;-1.809,7.0245,0;-1.3633,9.8176,0;-2.173,9.2307,0;-.1896,8.1982,0;-2.4475,8.3315,0;
Duplicates	CHEMBL5193932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193932.sdf