CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195266 (2537960)

Formula C₂₀H₁₈F₂N₆O₂

MW 412.4

InChIKey LNZJWGBGGJTFBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.5341

PSA 101.88

MR 102.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.22305

PM7_Total_Energy_ev -5335.3716

PM7_Electronic_Energy_ev -42062.18121

PM7_Dipole_Debye 9.57597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 386.53

PM7_COSMO_Volue_cubic_ang 462.38

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.440931338237039

OPENEYE_Name 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]phenol

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

Canonical_SMILES Oc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C

InChI 1/C20H18F2N6O2/c1-13(19-9-28(26-25-19)15-3-5-16(29)6-4-15)20(30,10-27-12-23-11-24-27)17-7-2-14(21)8-18(17)22/h2-9,11-13,29-30H,10H2,1H3

InChI_3D 1S/C20H18F2N6O2/c1-13(19-9-28(26-25-19)15-3-5-16(29)6-4-15)20(30,10-27-12-23-11-24-27)17-7-2-14(21)8-18(17)22/h2-9,11-13,29-30H,10H2,1H3/t13-,20+/m0/s1

AuxInfo 1/0/N:17,6,2,3,4,5,1,7,8,18,9,10,19,14,12,13,11,15,16,20,29,30,21,22,23,24,26,25,27,28/E:(3,4)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s16s17;s11s18s19;s9d10;d9;s16;d23;s8s12s24;s10s18s22;s13;s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s27;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;-.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;.8012,4.6012,0;-.0629,-3.1571,0;-4.7066,.2425,0;-3.312,-2.9422,0;-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;.3678,4.8505,0;-.1159,-3.6543,0;

Duplicates CHEMBL5195266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195266.sdf

Formula	C₂₀H₁₈F₂N₆O₂
MW	412.4
InChIKey	LNZJWGBGGJTFBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.5341
PSA	101.88
MR	102.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.22305
PM7_Total_Energy_ev	-5335.3716
PM7_Electronic_Energy_ev	-42062.18121
PM7_Dipole_Debye	9.57597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	386.53
PM7_COSMO_Volue_cubic_ang	462.38
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.440931338237039
OPENEYE_Name	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]phenol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)O)C)O)F)F
Canonical_SMILES	Oc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C
InChI	1/C20H18F2N6O2/c1-13(19-9-28(26-25-19)15-3-5-16(29)6-4-15)20(30,10-27-12-23-11-24-27)17-7-2-14(21)8-18(17)22/h2-9,11-13,29-30H,10H2,1H3
InChI_3D	1S/C20H18F2N6O2/c1-13(19-9-28(26-25-19)15-3-5-16(29)6-4-15)20(30,10-27-12-23-11-24-27)17-7-2-14(21)8-18(17)22/h2-9,11-13,29-30H,10H2,1H3/t13-,20+/m0/s1
AuxInfo	1/0/N:17,6,2,3,4,5,1,7,8,18,9,10,19,14,12,13,11,15,16,20,29,30,21,22,23,24,26,25,27,28/E:(3,4)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s16s17;s11s18s19;s9d10;d9;s16;d23;s8s12s24;s10s18s22;s13;s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s27;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;-.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;.8012,4.6012,0;-.0629,-3.1571,0;-4.7066,.2425,0;-3.312,-2.9422,0;-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;.3678,4.8505,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5195266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195266.sdf