CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186951 (2528833)

Formula C₂₀H₁₆ClF₃N₆O

MW 448.84

InChIKey HPPPSWBVBAJIIH-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 3.35

logP 3.621

PSA 81.65

MR 105.525

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.11974

PM7_Total_Energy_ev -5745.54043

PM7_Electronic_Energy_ev -44392.69564

PM7_Dipole_Debye 6.02043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -1.766

PM7_COSMO_Area_square_ang 402.69

PM7_COSMO_Volue_cubic_ang 481.61

PM7_Electron_Affinity_ev 1.766

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -5.9025

PM7_Electronigativity_ev 5.9025

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 4.211230055602562

OPENEYE_Name (2~{R},3~{S})-3-[1-(4-chloro-3-fluoro-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(c(c4)F)Cl)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(c(c1)F)Cl)C)(Cn1ncnc1)O

InChI 1/C20H16ClF3N6O/c1-12(19-8-30(28-27-19)14-3-5-16(21)18(24)7-14)20(31,9-29-11-25-10-26-29)15-4-2-13(22)6-17(15)23/h2-8,10-12,31H,9H2,1H3

InChI_3D 1S/C20H16ClF3N6O/c1-12(19-8-30(28-27-19)14-3-5-16(21)18(24)7-14)20(31,9-29-11-25-10-26-29)15-4-2-13(22)6-17(15)23/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1

AuxInfo 1/0/N:17,3,2,1,4,6,5,7,18,8,9,19,12,11,10,15,14,13,16,20,31,28,30,29,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;s2d5;s3d6;s5;s6d10;s4d13;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;-.0625,2.087,0;-2.9845,.0503,0;-.064,3.0922,0;1.6725,2.0896,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;1.671,3.0948,0;-3.2032,-1.9481,0;.8027,3.6012,0;.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;-4.7066,.2425,0;2.5377,3.5936,0;-3.312,-2.9422,0;.8012,4.6012,0;-1.7189,-.3365,0;-.4948,1.8357,0;-2.9301,.5474,0;-.4982,3.3402,0;2.1055,1.8397,0;-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 CHEMBL5186951

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186951.sdf

Formula	C₂₀H₁₆ClF₃N₆O
MW	448.84
InChIKey	HPPPSWBVBAJIIH-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	3.35
logP	3.621
PSA	81.65
MR	105.525
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.11974
PM7_Total_Energy_ev	-5745.54043
PM7_Electronic_Energy_ev	-44392.69564
PM7_Dipole_Debye	6.02043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-1.766
PM7_COSMO_Area_square_ang	402.69
PM7_COSMO_Volue_cubic_ang	481.61
PM7_Electron_Affinity_ev	1.766
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-5.9025
PM7_Electronigativity_ev	5.9025
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	4.211230055602562
OPENEYE_Name	(2~{R},3~{S})-3-[1-(4-chloro-3-fluoro-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(c(c4)F)Cl)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(c(c1)F)Cl)C)(Cn1ncnc1)O
InChI	1/C20H16ClF3N6O/c1-12(19-8-30(28-27-19)14-3-5-16(21)18(24)7-14)20(31,9-29-11-25-10-26-29)15-4-2-13(22)6-17(15)23/h2-8,10-12,31H,9H2,1H3
InChI_3D	1S/C20H16ClF3N6O/c1-12(19-8-30(28-27-19)14-3-5-16(21)18(24)7-14)20(31,9-29-11-25-10-26-29)15-4-2-13(22)6-17(15)23/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1
AuxInfo	1/0/N:17,3,2,1,4,6,5,7,18,8,9,19,12,11,10,15,14,13,16,20,31,28,30,29,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;s2d5;s3d6;s5;s6d10;s4d13;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;-.0625,2.087,0;-2.9845,.0503,0;-.064,3.0922,0;1.6725,2.0896,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;1.671,3.0948,0;-3.2032,-1.9481,0;.8027,3.6012,0;.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;-4.7066,.2425,0;2.5377,3.5936,0;-3.312,-2.9422,0;.8012,4.6012,0;-1.7189,-.3365,0;-.4948,1.8357,0;-2.9301,.5474,0;-.4982,3.3402,0;2.1055,1.8397,0;-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	CHEMBL5186951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186951.sdf