CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199797 (2542790)

Formula C₂₂H₂₀F₂N₆O₂

MW 438.44

InChIKey SGFJWSNMRLYRKD-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.0311

PSA 98.72

MR 110.751

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.20457

PM7_Total_Energy_ev -5608.06294

PM7_Electronic_Energy_ev -45452.40357

PM7_Dipole_Debye 9.18505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 417.79

PM7_COSMO_Volue_cubic_ang 497.57

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.833

PM7_Electronigativity_ev 5.833

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 4.083520043206913

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

SMILES c1cc(ccc1C(=O)C)n2cc(nn2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)O

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)C(=O)C)C)(Cn1cncn1)O

InChI 1/C22H20F2N6O2/c1-14(21-10-30(28-27-21)18-6-3-16(4-7-18)15(2)31)22(32,11-29-13-25-12-26-29)19-8-5-17(23)9-20(19)24/h3-10,12-14,32H,11H2,1-2H3

InChI_3D 1S/C22H20F2N6O2/c1-14(21-10-30(28-27-21)18-6-3-16(4-7-18)15(2)31)22(32,11-29-13-25-12-26-29)19-8-5-17(23)9-20(19)24/h3-10,12-14,32H,11H2,1-2H3/t14-,22+/m0/s1

AuxInfo 1/0/N:19,18,1,2,6,4,5,3,7,8,20,9,10,21,17,11,14,13,12,15,16,22,31,32,23,24,25,26,28,27,29,30/E:(3,4)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3;s4d5;s6d7;s7d12;d8;s11;s17;;;s16s19;s12s20s21;s9d10;d9;s16;d25;s8s13s26;s10s20s24;d17;s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s30;/rC:-.064,3.1024,0;1.671,3.105,0;-2.1763,-.5386,0;-.0625,2.0972,0;1.6725,2.0998,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;.8027,3.6012,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.8012,4.6012,0;-.0656,5.0999,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-2.5501,-5.7272,0;-3.0535,-4.1854,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;1.6664,5.1025,0;-.0629,-3.1571,0;-4.7066,.2425,0;-3.312,-2.9422,0;-.4971,3.3523,0;2.1032,3.3563,0;-1.7189,-.3365,0;-.4959,1.8478,0;2.1066,1.8518,0;-2.9301,.5474,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;-.315,4.6665,0;.1837,5.5333,0;-.499,5.3492,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;

Duplicates CHEMBL5199797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199797.sdf

Formula	C₂₂H₂₀F₂N₆O₂
MW	438.44
InChIKey	SGFJWSNMRLYRKD-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.0311
PSA	98.72
MR	110.751
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.20457
PM7_Total_Energy_ev	-5608.06294
PM7_Electronic_Energy_ev	-45452.40357
PM7_Dipole_Debye	9.18505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	417.79
PM7_COSMO_Volue_cubic_ang	497.57
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.833
PM7_Electronigativity_ev	5.833
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	4.083520043206913
OPENEYE_Name	1-[4-[4-[(1~{S},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]triazol-1-yl]phenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)n2cc(nn2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)O
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)C(=O)C)C)(Cn1cncn1)O
InChI	1/C22H20F2N6O2/c1-14(21-10-30(28-27-21)18-6-3-16(4-7-18)15(2)31)22(32,11-29-13-25-12-26-29)19-8-5-17(23)9-20(19)24/h3-10,12-14,32H,11H2,1-2H3
InChI_3D	1S/C22H20F2N6O2/c1-14(21-10-30(28-27-21)18-6-3-16(4-7-18)15(2)31)22(32,11-29-13-25-12-26-29)19-8-5-17(23)9-20(19)24/h3-10,12-14,32H,11H2,1-2H3/t14-,22+/m0/s1
AuxInfo	1/0/N:19,18,1,2,6,4,5,3,7,8,20,9,10,21,17,11,14,13,12,15,16,22,31,32,23,24,25,26,28,27,29,30/E:(3,4)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3;s4d5;s6d7;s7d12;d8;s11;s17;;;s16s19;s12s20s21;s9d10;d9;s16;d25;s8s13s26;s10s20s24;d17;s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s30;/rC:-.064,3.1024,0;1.671,3.105,0;-2.1763,-.5386,0;-.0625,2.0972,0;1.6725,2.0998,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;.8027,3.6012,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.8012,4.6012,0;-.0656,5.0999,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-2.5501,-5.7272,0;-3.0535,-4.1854,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;1.6664,5.1025,0;-.0629,-3.1571,0;-4.7066,.2425,0;-3.312,-2.9422,0;-.4971,3.3523,0;2.1032,3.3563,0;-1.7189,-.3365,0;-.4959,1.8478,0;2.1066,1.8518,0;-2.9301,.5474,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;-.315,4.6665,0;.1837,5.5333,0;-.499,5.3492,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5199797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199797.sdf