CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198952 (2541906)

Formula C₂₂H₁₉ClF₂N₄O₃

MW 460.87

InChIKey MBFGVHIYTZVKAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3578

PSA 86.2

MR 112.039

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.52209

PM7_Total_Energy_ev -5783.63361

PM7_Electronic_Energy_ev -47376.32364

PM7_Dipole_Debye 5.08822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 425.3

PM7_COSMO_Volue_cubic_ang 506.3

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 3.038993246285457

OPENEYE_Name (2~{R},3~{R})-3-[[3-(3-chlorophenyl)isoxazol-5-yl]methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1)Cl)c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](OCc1onc(c1)c1cccc(c1)Cl)C)(Cn1ncnc1)O

InChI 1/C22H19ClF2N4O3/c1-14(31-10-18-9-21(28-32-18)15-3-2-4-16(23)7-15)22(30,11-29-13-26-12-27-29)19-6-5-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3

InChI_3D 1S/C22H19ClF2N4O3/c1-14(31-10-18-9-21(28-32-18)15-3-2-4-16(23)7-15)22(30,11-29-13-26-12-27-29)19-6-5-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3/t14-,22-/m1/s1

AuxInfo 1/0/N:18,1,2,5,4,3,6,7,8,19,20,9,10,21,11,15,13,17,12,14,16,22,32,30,31,23,24,25,26,28,29,27/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;s2d6;s3;s4d7;s7d12;d5s6;s8s11;d8;;s17;;s18;s12s20s21;s9d10;d9;d16;s10s20s24;s17s25;s22;s19s21;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s28;/rC:3.1735,-1.515,0;2.5831,-.7078,0;-5.2607,2.6938,0;-6.212,3.0024,0;2.7649,-2.4334,0;1.1797,-1.7281,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;1.5883,-.8097,0;-4.516,3.369,0;-6.426,3.9793,0;-4.7225,4.3527,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;-3.4687,.9265,0;-1.2577,1.2604,0;-2.5428,3.78,0;-3.1601,1.8777,0;-2.8514,2.8289,0;-1.2797,6.0425,0;-2.8234,5.5448,0;1.3133,.9518,0;-2.2342,4.7312,0;.5008,1.5426,0;-1.9002,2.5202,0;-2.2089,1.5691,0;-7.3785,4.2837,0;-3.9816,5.0243,0;1.3594,-3.4583,0;3.6707,-1.4619,0;2.7864,-.251,0;-5.1559,2.205,0;-6.5824,2.6666,0;3.06,-2.837,0;.6823,-1.779,0;-5.7883,5.1428,0;-.2944,-.4041,0;-2.3853,6.8289,0;-.8792,4.7484,0;-3.9443,1.0808,0;-2.9931,.7722,0;-3.623,.4509,0;-1.1034,1.736,0;-1.412,.7848,0;-3.0184,3.9344,0;-2.0672,3.6257,0;-3.6356,2.032,0;-1.5288,2.855,0;

Duplicates CHEMBL5198952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198952.sdf

Formula	C₂₂H₁₉ClF₂N₄O₃
MW	460.87
InChIKey	MBFGVHIYTZVKAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3578
PSA	86.2
MR	112.039
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.52209
PM7_Total_Energy_ev	-5783.63361
PM7_Electronic_Energy_ev	-47376.32364
PM7_Dipole_Debye	5.08822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	425.3
PM7_COSMO_Volue_cubic_ang	506.3
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	3.038993246285457
OPENEYE_Name	(2~{R},3~{R})-3-[[3-(3-chlorophenyl)isoxazol-5-yl]methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1)Cl)c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](OCc1onc(c1)c1cccc(c1)Cl)C)(Cn1ncnc1)O
InChI	1/C22H19ClF2N4O3/c1-14(31-10-18-9-21(28-32-18)15-3-2-4-16(23)7-15)22(30,11-29-13-26-12-27-29)19-6-5-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3
InChI_3D	1S/C22H19ClF2N4O3/c1-14(31-10-18-9-21(28-32-18)15-3-2-4-16(23)7-15)22(30,11-29-13-26-12-27-29)19-6-5-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3/t14-,22-/m1/s1
AuxInfo	1/0/N:18,1,2,5,4,3,6,7,8,19,20,9,10,21,11,15,13,17,12,14,16,22,32,30,31,23,24,25,26,28,29,27/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;s2d6;s3;s4d7;s7d12;d5s6;s8s11;d8;;s17;;s18;s12s20s21;s9d10;d9;d16;s10s20s24;s17s25;s22;s19s21;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s28;/rC:3.1735,-1.515,0;2.5831,-.7078,0;-5.2607,2.6938,0;-6.212,3.0024,0;2.7649,-2.4334,0;1.1797,-1.7281,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;1.5883,-.8097,0;-4.516,3.369,0;-6.426,3.9793,0;-4.7225,4.3527,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;-3.4687,.9265,0;-1.2577,1.2604,0;-2.5428,3.78,0;-3.1601,1.8777,0;-2.8514,2.8289,0;-1.2797,6.0425,0;-2.8234,5.5448,0;1.3133,.9518,0;-2.2342,4.7312,0;.5008,1.5426,0;-1.9002,2.5202,0;-2.2089,1.5691,0;-7.3785,4.2837,0;-3.9816,5.0243,0;1.3594,-3.4583,0;3.6707,-1.4619,0;2.7864,-.251,0;-5.1559,2.205,0;-6.5824,2.6666,0;3.06,-2.837,0;.6823,-1.779,0;-5.7883,5.1428,0;-.2944,-.4041,0;-2.3853,6.8289,0;-.8792,4.7484,0;-3.9443,1.0808,0;-2.9931,.7722,0;-3.623,.4509,0;-1.1034,1.736,0;-1.412,.7848,0;-3.0184,3.9344,0;-2.0672,3.6257,0;-3.6356,2.032,0;-1.5288,2.855,0;
Duplicates	CHEMBL5198952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198952.sdf