CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194156 (2536733)

Formula C₂₀H₁₆Cl₂F₂N₆O

MW 465.29

InChIKey MJHXUYBKIXKBAA-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 3.83

logP 4.1353

PSA 81.65

MR 110.577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.35089

PM7_Total_Energy_ev -5546.73363

PM7_Electronic_Energy_ev -44298.79961

PM7_Dipole_Debye 8.41769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -1.724

PM7_COSMO_Area_square_ang 411.9

PM7_COSMO_Volue_cubic_ang 494.5

PM7_Electron_Affinity_ev 1.724

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -5.852

PM7_Electronigativity_ev 5.852

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 4.148001937984496

OPENEYE_Name (2~{R},3~{S})-3-[1-(2,4-dichlorophenyl)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(cc4Cl)Cl)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1Cl)Cl)C)(Cn1ncnc1)O

InChI 1/C20H16Cl2F2N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-16(19)22)20(31,9-29-11-25-10-26-29)15-4-3-14(23)7-17(15)24/h2-8,10-12,31H,9H2,1H3

InChI_3D 1S/C20H16Cl2F2N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-16(19)22)20(31,9-29-11-25-10-26-29)15-4-3-14(23)7-17(15)24/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1

AuxInfo 1/0/N:17,4,3,1,2,6,5,7,18,8,9,19,14,12,10,15,13,16,11,20,30,31,28,29,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFClClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;s2;s3d5;s5d10;s4d6;s6d11;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;1.677,2.0922,0;-2.9845,.0503,0;1.6755,3.0922,0;-4.0103,-1.3491,0;-.0596,3.0946,0;;-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;.8117,3.5959,0;-.067,2.0895,0;.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;.8145,4.5959,0;-.9337,1.5907,0;-1.7189,-.3365,0;2.11,1.8422,0;-2.9301,.5474,0;2.1089,3.3416,0;-4.4686,-1.5492,0;-.4915,3.3465,0;-.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 CHEMBL5194156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194156.sdf

Formula	C₂₀H₁₆Cl₂F₂N₆O
MW	465.29
InChIKey	MJHXUYBKIXKBAA-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	3.83
logP	4.1353
PSA	81.65
MR	110.577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.35089
PM7_Total_Energy_ev	-5546.73363
PM7_Electronic_Energy_ev	-44298.79961
PM7_Dipole_Debye	8.41769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-1.724
PM7_COSMO_Area_square_ang	411.9
PM7_COSMO_Volue_cubic_ang	494.5
PM7_Electron_Affinity_ev	1.724
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-5.852
PM7_Electronigativity_ev	5.852
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	4.148001937984496
OPENEYE_Name	(2~{R},3~{S})-3-[1-(2,4-dichlorophenyl)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(cc4Cl)Cl)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1Cl)Cl)C)(Cn1ncnc1)O
InChI	1/C20H16Cl2F2N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-16(19)22)20(31,9-29-11-25-10-26-29)15-4-3-14(23)7-17(15)24/h2-8,10-12,31H,9H2,1H3
InChI_3D	1S/C20H16Cl2F2N6O/c1-12(18-8-30(28-27-18)19-5-2-13(21)6-16(19)22)20(31,9-29-11-25-10-26-29)15-4-3-14(23)7-17(15)24/h2-8,10-12,31H,9H2,1H3/t12-,20+/m0/s1
AuxInfo	1/0/N:17,4,3,1,2,6,5,7,18,8,9,19,14,12,10,15,13,16,11,20,30,31,28,29,21,22,23,24,26,25,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFClClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;s2;s3d5;s5d10;s4d6;s6d11;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;1.677,2.0922,0;-2.9845,.0503,0;1.6755,3.0922,0;-4.0103,-1.3491,0;-.0596,3.0946,0;;-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;.8117,3.5959,0;-.067,2.0895,0;.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;.8145,4.5959,0;-.9337,1.5907,0;-1.7189,-.3365,0;2.11,1.8422,0;-2.9301,.5474,0;2.1089,3.3416,0;-4.4686,-1.5492,0;-.4915,3.3465,0;-.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	CHEMBL5194156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194156.sdf