CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196861 (2539703)

Formula C₂₀H₁₆ClF₃N₆O

MW 448.84

InChIKey LVAAITCUJPKYPH-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 -15.86266

PM7_Total_Energy_ev -5745.30624

PM7_Electronic_Energy_ev -44833.78794

PM7_Dipole_Debye 9.44415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 401.27

PM7_COSMO_Volue_cubic_ang 479.25

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -5.8625

PM7_Electronigativity_ev 5.8625

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 4.158367362371446

OPENEYE_Name (2~{R},3~{S})-3-[1-(4-chloro-2-fluoro-phenyl)triazol-4-yl]-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1n2cc(nn2)C(C)C(c3cc(ccc3F)F)(Cn4cncn4)O)F)Cl

Canonical_SMILES Clc1ccc(c(c1)F)n1nnc(c1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1ncnc1)O)C

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

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

AuxInfo 1/0/N:17,4,2,3,1,6,5,7,18,8,9,19,15,12,10,13,14,16,11,20,31,28,29,30,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s5;s1;s2d5;s3d10;s6d11;s4d6;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:-.0625,2.087,0;-3.901,-.3499,0;-4.0103,-1.3491,0;-.064,3.0922,0;-2.1763,-.5386,0;1.671,3.0948,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-2.9845,.0503,0;-3.2032,-1.9481,0;1.6725,2.0896,0;.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;-2.8758,1.0444,0;-3.312,-2.9422,0;2.5386,1.5897,0;.8012,4.6012,0;-.4948,1.8357,0;-4.3038,-.0537,0;-4.4686,-1.5492,0;-.4982,3.3402,0;-1.7189,-.3365,0;2.1043,3.3442,0;-.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 CHEMBL5196861

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196861.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196861.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196861.sdf

Formula	C₂₀H₁₆ClF₃N₆O
MW	448.84
InChIKey	LVAAITCUJPKYPH-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	-15.86266
PM7_Total_Energy_ev	-5745.30624
PM7_Electronic_Energy_ev	-44833.78794
PM7_Dipole_Debye	9.44415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	401.27
PM7_COSMO_Volue_cubic_ang	479.25
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-5.8625
PM7_Electronigativity_ev	5.8625
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	4.158367362371446
OPENEYE_Name	(2~{R},3~{S})-3-[1-(4-chloro-2-fluoro-phenyl)triazol-4-yl]-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1n2cc(nn2)C(C)C(c3cc(ccc3F)F)(Cn4cncn4)O)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)F)n1nnc(c1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1ncnc1)O)C
InChI	1/C20H16ClF3N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-17(19)24)20(31,9-29-11-25-10-26-29)15-7-14(22)3-4-16(15)23/h2-8,10-12,31H,9H2,1H3
InChI_3D	1S/C20H16ClF3N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-17(19)24)20(31,9-29-11-25-10-26-29)15-7-14(22)3-4-16(15)23/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1
AuxInfo	1/0/N:17,4,2,3,1,6,5,7,18,8,9,19,15,12,10,13,14,16,11,20,31,28,29,30,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s5;s1;s2d5;s3d10;s6d11;s4d6;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:-.0625,2.087,0;-3.901,-.3499,0;-4.0103,-1.3491,0;-.064,3.0922,0;-2.1763,-.5386,0;1.671,3.0948,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-2.9845,.0503,0;-3.2032,-1.9481,0;1.6725,2.0896,0;.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;-2.8758,1.0444,0;-3.312,-2.9422,0;2.5386,1.5897,0;.8012,4.6012,0;-.4948,1.8357,0;-4.3038,-.0537,0;-4.4686,-1.5492,0;-.4982,3.3402,0;-1.7189,-.3365,0;2.1043,3.3442,0;-.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	CHEMBL5196861
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196861.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196861.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196861.sdf