CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195630 (2538365)

Formula C₂₀H₁₆F₄N₆O

MW 432.39

InChIKey HGEKTWBNCVSZQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.1067

PSA 81.65

MR 100.473

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.30247

PM7_Total_Energy_ev -5944.005

PM7_Electronic_Energy_ev -45224.91655

PM7_Dipole_Debye 8.36369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 389.61

PM7_COSMO_Volue_cubic_ang 465.74

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -5.866

PM7_Electronigativity_ev 5.866

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 4.160816928657799

OPENEYE_Name (2~{R},3~{S})-2-(2,4-difluorophenyl)-3-[1-(2,5-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4cc(ccc4F)F)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1cc(F)ccc1F)C)(Cn1ncnc1)O

InChI 1/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-7-14(22)3-5-16(19)23)20(31,9-29-11-25-10-26-29)15-4-2-13(21)6-17(15)24/h2-8,10-12,31H,9H2,1H3

InChI_3D 1S/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-7-14(22)3-5-16(19)23)20(31,9-29-11-25-10-26-29)15-4-2-13(21)6-17(15)24/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1

AuxInfo 1/0/N:17,2,3,1,4,6,5,7,18,8,9,19,13,12,10,14,15,16,11,20,29,28,30,31,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s1;s5;s3d5;s2d6;s4d11;s6d10;d7;;;s16s17;s10s18s19;s8d9;d8;s16;d23;s7s11s24;s9s18s22;s20;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s27;/rC:-2.1763,-.5386,0;-2.9845,.0503,0;.7938,3.5959,0;1.6665,3.0972,0;-.067,2.0895,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-.0686,3.0895,0;-3.901,-.3499,0;1.677,2.0921,0;-3.2032,-1.9481,0;.3065,-.9518,0;.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;-.0629,-3.1571,0;-.9368,3.5856,0;-4.7066,.2425,0;2.5452,1.596,0;-3.312,-2.9422,0;-1.7189,-.3365,0;-2.9301,.5474,0;.7908,4.0959,0;2.0977,3.3504,0;-.4993,1.8382,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;.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 CHEMBL5195630

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195630.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195630.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195630.sdf

Formula	C₂₀H₁₆F₄N₆O
MW	432.39
InChIKey	HGEKTWBNCVSZQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.1067
PSA	81.65
MR	100.473
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.30247
PM7_Total_Energy_ev	-5944.005
PM7_Electronic_Energy_ev	-45224.91655
PM7_Dipole_Debye	8.36369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	389.61
PM7_COSMO_Volue_cubic_ang	465.74
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-5.866
PM7_Electronigativity_ev	5.866
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	4.160816928657799
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-3-[1-(2,5-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4cc(ccc4F)F)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1cc(F)ccc1F)C)(Cn1ncnc1)O
InChI	1/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-7-14(22)3-5-16(19)23)20(31,9-29-11-25-10-26-29)15-4-2-13(21)6-17(15)24/h2-8,10-12,31H,9H2,1H3
InChI_3D	1S/C20H16F4N6O/c1-12(18-8-30(28-27-18)19-7-14(22)3-5-16(19)23)20(31,9-29-11-25-10-26-29)15-4-2-13(21)6-17(15)24/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1
AuxInfo	1/0/N:17,2,3,1,4,6,5,7,18,8,9,19,13,12,10,14,15,16,11,20,29,28,30,31,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s1;s5;s3d5;s2d6;s4d11;s6d10;d7;;;s16s17;s10s18s19;s8d9;d8;s16;d23;s7s11s24;s9s18s22;s20;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s27;/rC:-2.1763,-.5386,0;-2.9845,.0503,0;.7938,3.5959,0;1.6665,3.0972,0;-.067,2.0895,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-.0686,3.0895,0;-3.901,-.3499,0;1.677,2.0921,0;-3.2032,-1.9481,0;.3065,-.9518,0;.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;-.0629,-3.1571,0;-.9368,3.5856,0;-4.7066,.2425,0;2.5452,1.596,0;-3.312,-2.9422,0;-1.7189,-.3365,0;-2.9301,.5474,0;.7908,4.0959,0;2.0977,3.3504,0;-.4993,1.8382,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;.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	CHEMBL5195630
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195630.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195630.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195630.sdf