CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198641 (2541572)

Formula C₂₁H₁₈F₄N₆O₂

MW 462.41

InChIKey CUSHEGVWEMZUBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

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 3.06

logP 3.4299

PSA 90.88

MR 107.151

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.81069

PM7_Total_Energy_ev -6389.44001

PM7_Electronic_Energy_ev -49048.96905

PM7_Dipole_Debye 8.51335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 420.53

PM7_COSMO_Volue_cubic_ang 500.14

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.617

PM7_Electronigativity_ev 5.617

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.7391193410760843

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

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

Canonical_SMILES FC(Oc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C)F

InChI 1/C21H18F4N6O2/c1-13(19-9-31(29-28-19)15-3-5-16(6-4-15)33-20(24)25)21(32,10-30-12-26-11-27-30)17-7-2-14(22)8-18(17)23/h2-9,11-13,20,32H,10H2,1H3

InChI_3D 1S/C21H18F4N6O2/c1-13(19-9-31(29-28-19)15-3-5-16(6-4-15)33-20(24)25)21(32,10-30-12-26-11-27-30)17-7-2-14(22)8-18(17)23/h2-9,11-13,20,32H,10H2,1H3/t13-,21+/m0/s1

AuxInfo 1/0/N:17,6,2,3,4,5,1,7,8,18,9,10,19,14,12,13,11,15,16,20,21,30,31,32,33,22,23,24,25,27,26,28,29/E:(3,4)(5,6)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s16s17;;s11s18s19;s9d10;d9;s16;d24;s8s12s25;s10s18s23;s21;s13s20;s14;s15;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s20;s28;/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;-.2823,-1.76,0;-.0656,5.0999,0;-.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;.8012,4.6012,0;-4.7066,.2425,0;-3.312,-2.9422,0;.4331,5.9667,0;-.9324,5.5985,0;-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;-.6865,-1.4656,0;-.315,4.6665,0;-.1159,-3.6543,0;

Duplicates CHEMBL5198641

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198641.sdf

Formula	C₂₁H₁₈F₄N₆O₂
MW	462.41
InChIKey	CUSHEGVWEMZUBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
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	3.06
logP	3.4299
PSA	90.88
MR	107.151
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.81069
PM7_Total_Energy_ev	-6389.44001
PM7_Electronic_Energy_ev	-49048.96905
PM7_Dipole_Debye	8.51335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	420.53
PM7_COSMO_Volue_cubic_ang	500.14
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.617
PM7_Electronigativity_ev	5.617
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.7391193410760843
OPENEYE_Name	(2~{R},3~{S})-3-[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OC(F)F)C)O)F)F
Canonical_SMILES	FC(Oc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C)F
InChI	1/C21H18F4N6O2/c1-13(19-9-31(29-28-19)15-3-5-16(6-4-15)33-20(24)25)21(32,10-30-12-26-11-27-30)17-7-2-14(22)8-18(17)23/h2-9,11-13,20,32H,10H2,1H3
InChI_3D	1S/C21H18F4N6O2/c1-13(19-9-31(29-28-19)15-3-5-16(6-4-15)33-20(24)25)21(32,10-30-12-26-11-27-30)17-7-2-14(22)8-18(17)23/h2-9,11-13,20,32H,10H2,1H3/t13-,21+/m0/s1
AuxInfo	1/0/N:17,6,2,3,4,5,1,7,8,18,9,10,19,14,12,13,11,15,16,20,21,30,31,32,33,22,23,24,25,27,26,28,29/E:(3,4)(5,6)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s16s17;;s11s18s19;s9d10;d9;s16;d24;s8s12s25;s10s18s23;s21;s13s20;s14;s15;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s20;s28;/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;-.2823,-1.76,0;-.0656,5.0999,0;-.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;.8012,4.6012,0;-4.7066,.2425,0;-3.312,-2.9422,0;.4331,5.9667,0;-.9324,5.5985,0;-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;-.6865,-1.4656,0;-.315,4.6665,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5198641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198641.sdf