CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197424 (2540292)

Formula C₂₃H₂₀F₆N₆O₂

MW 526.45

InChIKey FHLVOQVXNLBCML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.6

logP 4.1077

PSA 90.88

MR 116.905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.80261

PM7_Total_Energy_ev -7593.39773

PM7_Electronic_Energy_ev -58641.19512

PM7_Dipole_Debye 8.69766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 472.96

PM7_COSMO_Volue_cubic_ang 560.94

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.454

PM7_Electronigativity_ev 5.454

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.547116145957548

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

SMILES c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OCC(C(F)F)(F)F)C)O)F)F

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

InChI 1/C23H20F6N6O2/c1-14(22(36,10-34-13-30-12-31-34)18-7-2-15(24)8-19(18)25)20-9-35(33-32-20)16-3-5-17(6-4-16)37-11-23(28,29)21(26)27/h2-9,12-14,21,36H,10-11H2,1H3

InChI_3D 1S/C23H20F6N6O2/c1-14(22(36,10-34-13-30-12-31-34)18-7-2-15(24)8-19(18)25)20-9-35(33-32-20)16-3-5-17(6-4-16)37-11-23(28,29)21(26)27/h2-9,12-14,21,36H,10-11H2,1H3/t14-,22+/m0/s1

AuxInfo 1/0/N:17,6,2,3,4,5,1,7,8,18,19,9,10,20,14,12,13,11,15,16,21,22,23,32,33,34,35,36,37,24,25,26,27,29,28,30,31/E:(3,4)(5,6)(26,27)(28,29)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;;s16s17;;s11s18s20;s19s21;s9d10;d9;s16;d26;s8s12s27;s10s18s25;s22;s13s19;s14;s15;s21;s21;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s21;s30;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.0656,5.0999,0;-.2823,-1.76,0;-1.7992,6.0972,0;-.8712,-2.5683,0;-.9324,5.5985,0;-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;.8012,4.6012,0;-4.7066,.2425,0;-3.312,-2.9422,0;-2.2979,5.2304,0;-1.3005,6.964,0;-1.4311,4.7318,0;-.4337,6.4653,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-.4982,3.3402,0;2.1043,3.3442,0;-2.9301,.5474,0;-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;.1837,5.5333,0;-.315,4.6665,0;-.6865,-1.4656,0;-2.2326,6.3466,0;-.1159,-3.6543,0;

Duplicates CHEMBL5197424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197424.sdf

Formula	C₂₃H₂₀F₆N₆O₂
MW	526.45
InChIKey	FHLVOQVXNLBCML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.6
logP	4.1077
PSA	90.88
MR	116.905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.80261
PM7_Total_Energy_ev	-7593.39773
PM7_Electronic_Energy_ev	-58641.19512
PM7_Dipole_Debye	8.69766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	472.96
PM7_COSMO_Volue_cubic_ang	560.94
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.454
PM7_Electronigativity_ev	5.454
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.547116145957548
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-3-[1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OCC(C(F)F)(F)F)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)OCC(C(F)F)(F)F)C)(Cn1cncn1)O
InChI	1/C23H20F6N6O2/c1-14(22(36,10-34-13-30-12-31-34)18-7-2-15(24)8-19(18)25)20-9-35(33-32-20)16-3-5-17(6-4-16)37-11-23(28,29)21(26)27/h2-9,12-14,21,36H,10-11H2,1H3
InChI_3D	1S/C23H20F6N6O2/c1-14(22(36,10-34-13-30-12-31-34)18-7-2-15(24)8-19(18)25)20-9-35(33-32-20)16-3-5-17(6-4-16)37-11-23(28,29)21(26)27/h2-9,12-14,21,36H,10-11H2,1H3/t14-,22+/m0/s1
AuxInfo	1/0/N:17,6,2,3,4,5,1,7,8,18,19,9,10,20,14,12,13,11,15,16,21,22,23,32,33,34,35,36,37,24,25,26,27,29,28,30,31/E:(3,4)(5,6)(26,27)(28,29)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;;s16s17;;s11s18s20;s19s21;s9d10;d9;s16;d26;s8s12s27;s10s18s25;s22;s13s19;s14;s15;s21;s21;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s21;s30;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.0656,5.0999,0;-.2823,-1.76,0;-1.7992,6.0972,0;-.8712,-2.5683,0;-.9324,5.5985,0;-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;.8012,4.6012,0;-4.7066,.2425,0;-3.312,-2.9422,0;-2.2979,5.2304,0;-1.3005,6.964,0;-1.4311,4.7318,0;-.4337,6.4653,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-.4982,3.3402,0;2.1043,3.3442,0;-2.9301,.5474,0;-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;.1837,5.5333,0;-.315,4.6665,0;-.6865,-1.4656,0;-2.2326,6.3466,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5197424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197424.sdf