CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188641 (2530630)

Formula C₂₂H₁₉F₅N₆O₂

MW 494.43

InChIKey UZUUQDYRBHYMPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 3.19

logP 3.7696

PSA 90.88

MR 112.047

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.66355

PM7_Total_Energy_ev -6991.78256

PM7_Electronic_Energy_ev -53555.30216

PM7_Dipole_Debye 8.49234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 448.91

PM7_COSMO_Volue_cubic_ang 532.43

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -5.5125

PM7_Electronigativity_ev 5.5125

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 3.618870578778135

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

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

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

InChI 1/C22H19F5N6O2/c1-14(21(34,10-32-13-28-12-29-32)18-7-2-15(23)8-19(18)24)20-9-33(31-30-20)16-3-5-17(6-4-16)35-11-22(25,26)27/h2-9,12-14,34H,10-11H2,1H3

InChI_3D 1S/C22H19F5N6O2/c1-14(21(34,10-32-13-28-12-29-32)18-7-2-15(23)8-19(18)24)20-9-33(31-30-20)16-3-5-17(6-4-16)35-11-22(25,26)27/h2-9,12-14,34H,10-11H2,1H3/t14-,21+/m0/s1

AuxInfo 1/0/N:17,6,2,3,4,5,1,7,8,18,19,9,10,20,14,12,13,11,15,16,21,22,31,32,33,34,35,23,24,25,26,28,27,29,30/E:(3,4)(5,6)(25,26,27)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;;s16s17;s11s18s20;s19;s9d10;d9;s16;d25;s8s12s26;s10s18s24;s21;s13s19;s14;s15;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s29;/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;-.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;-1.4311,4.7318,0;-.4337,6.4653,0;-1.7992,6.0972,0;-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;-.1159,-3.6543,0;

Duplicates CHEMBL5188641

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188641.sdf

Formula	C₂₂H₁₉F₅N₆O₂
MW	494.43
InChIKey	UZUUQDYRBHYMPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	3.19
logP	3.7696
PSA	90.88
MR	112.047
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.66355
PM7_Total_Energy_ev	-6991.78256
PM7_Electronic_Energy_ev	-53555.30216
PM7_Dipole_Debye	8.49234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	448.91
PM7_COSMO_Volue_cubic_ang	532.43
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-5.5125
PM7_Electronigativity_ev	5.5125
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	3.618870578778135
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]triazol-4-yl]butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OCC(F)(F)F)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)OCC(F)(F)F)C)(Cn1cncn1)O
InChI	1/C22H19F5N6O2/c1-14(21(34,10-32-13-28-12-29-32)18-7-2-15(23)8-19(18)24)20-9-33(31-30-20)16-3-5-17(6-4-16)35-11-22(25,26)27/h2-9,12-14,34H,10-11H2,1H3
InChI_3D	1S/C22H19F5N6O2/c1-14(21(34,10-32-13-28-12-29-32)18-7-2-15(23)8-19(18)24)20-9-33(31-30-20)16-3-5-17(6-4-16)35-11-22(25,26)27/h2-9,12-14,34H,10-11H2,1H3/t14-,21+/m0/s1
AuxInfo	1/0/N:17,6,2,3,4,5,1,7,8,18,19,9,10,20,14,12,13,11,15,16,21,22,31,32,33,34,35,23,24,25,26,28,27,29,30/E:(3,4)(5,6)(25,26,27)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;;s16s17;s11s18s20;s19;s9d10;d9;s16;d25;s8s12s26;s10s18s24;s21;s13s19;s14;s15;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s29;/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;-.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;-1.4311,4.7318,0;-.4337,6.4653,0;-1.7992,6.0972,0;-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;-.1159,-3.6543,0;
Duplicates	CHEMBL5188641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188641.sdf