CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187273 (2529169)

Formula C₂₀H₁₆ClF₃N₆O

MW 448.84

InChIKey MJTYFRXZEQXMIA-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 -16.87042

PM7_Total_Energy_ev -5745.35034

PM7_Electronic_Energy_ev -44731.87397

PM7_Dipole_Debye 8.52846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 401.45

PM7_COSMO_Volue_cubic_ang 479.47

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.858

PM7_Electronigativity_ev 5.858

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 4.1575192633874485

OPENEYE_Name (2~{R},3~{S})-3-[1-(4-chloro-2-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(cc4F)Cl)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1F)Cl)C)(Cn1cncn1)O

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)15-4-3-14(22)7-16(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)15-4-3-14(22)7-16(15)23/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1

AuxInfo 1/0/N:17,4,3,1,2,6,5,7,18,8,9,19,15,12,10,13,14,16,11,20,31,28,29,30,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;s2;s3d5;s5d10;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:-2.1763,-.5386,0;-.0625,2.087,0;-2.9845,.0503,0;-.064,3.0922,0;-4.0103,-1.3491,0;1.671,3.0948,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-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;-4.7066,.2425,0;-3.312,-2.9422,0;2.5386,1.5897,0;.8012,4.6012,0;-1.7189,-.3365,0;-.4948,1.8357,0;-2.9301,.5474,0;-.4982,3.3402,0;-4.4686,-1.5492,0;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 CHEMBL5187273

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187273.sdf

Formula	C₂₀H₁₆ClF₃N₆O
MW	448.84
InChIKey	MJTYFRXZEQXMIA-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	-16.87042
PM7_Total_Energy_ev	-5745.35034
PM7_Electronic_Energy_ev	-44731.87397
PM7_Dipole_Debye	8.52846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	401.45
PM7_COSMO_Volue_cubic_ang	479.47
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.858
PM7_Electronigativity_ev	5.858
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	4.1575192633874485
OPENEYE_Name	(2~{R},3~{S})-3-[1-(4-chloro-2-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(cc4F)Cl)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1F)Cl)C)(Cn1cncn1)O
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)15-4-3-14(22)7-16(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)15-4-3-14(22)7-16(15)23/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1
AuxInfo	1/0/N:17,4,3,1,2,6,5,7,18,8,9,19,15,12,10,13,14,16,11,20,31,28,29,30,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;s2;s3d5;s5d10;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:-2.1763,-.5386,0;-.0625,2.087,0;-2.9845,.0503,0;-.064,3.0922,0;-4.0103,-1.3491,0;1.671,3.0948,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-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;-4.7066,.2425,0;-3.312,-2.9422,0;2.5386,1.5897,0;.8012,4.6012,0;-1.7189,-.3365,0;-.4948,1.8357,0;-2.9301,.5474,0;-.4982,3.3402,0;-4.4686,-1.5492,0;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	CHEMBL5187273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187273.sdf