CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189389 (2531457)

Formula C₂₂H₁₈ClF₃N₄O₃

MW 478.86

InChIKey CMNBLOXZBUGYRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

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 4.11

logP 4.4969

PSA 86.2

MR 111.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.28521

PM7_Total_Energy_ev -6235.75851

PM7_Electronic_Energy_ev -49910.2673

PM7_Dipole_Debye 6.46512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 431.8

PM7_COSMO_Volue_cubic_ang 515.05

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -5.364

PM7_Electronigativity_ev 5.364

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 3.321691987993535

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

SMILES c1cc(c(cc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)F)Cl

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](OCc1onc(c1)c1ccc(c(c1)F)Cl)C)(Cn1ncnc1)O

InChI 1/C22H18ClF3N4O3/c1-13(32-9-16-8-21(29-33-16)14-2-5-18(23)20(26)6-14)22(31,10-30-12-27-11-28-30)17-4-3-15(24)7-19(17)25/h2-8,11-13,31H,9-10H2,1H3

InChI_3D 1S/C22H18ClF3N4O3/c1-13(32-9-16-8-21(29-33-16)14-2-5-18(23)20(26)6-14)22(31,10-30-12-27-11-28-30)17-4-3-15(24)7-19(17)25/h2-8,11-13,31H,9-10H2,1H3/t13-,22-/m1/s1

AuxInfo 1/0/N:18,1,3,2,4,5,6,7,19,20,8,9,21,10,12,17,11,15,14,13,16,22,33,30,32,31,23,24,25,26,28,29,27/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1d5;s2;s3d6;s5;s6d11;s4d13;s7s10;d7;;s17;;s18;s11s20s21;s8d9;d8;d16;s9s20s24;s17s25;s22;s19s21;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s28;/rC:2.5827,-.7035,0;-5.2607,2.6938,0;-6.212,3.0024,0;3.1725,-1.5174,0;1.1778,-1.7216,0;-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;1.7677,-2.5356,0;-4.7225,4.3527,0;2.768,-2.4376,0;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;1.3571,-3.4474,0;-3.9816,5.0243,0;3.3548,-3.2473,0;2.7859,-.2467,0;-5.1559,2.205,0;-6.5824,2.6666,0;3.6697,-1.4643,0;.6804,-1.7726,0;-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 CHEMBL5189389

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189389.sdf

Formula	C₂₂H₁₈ClF₃N₄O₃
MW	478.86
InChIKey	CMNBLOXZBUGYRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
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	4.11
logP	4.4969
PSA	86.2
MR	111.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.28521
PM7_Total_Energy_ev	-6235.75851
PM7_Electronic_Energy_ev	-49910.2673
PM7_Dipole_Debye	6.46512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	431.8
PM7_COSMO_Volue_cubic_ang	515.05
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-5.364
PM7_Electronigativity_ev	5.364
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	3.321691987993535
OPENEYE_Name	(2~{R},3~{R})-3-[[3-(4-chloro-3-fluoro-phenyl)isoxazol-5-yl]methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(c(cc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)F)Cl
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](OCc1onc(c1)c1ccc(c(c1)F)Cl)C)(Cn1ncnc1)O
InChI	1/C22H18ClF3N4O3/c1-13(32-9-16-8-21(29-33-16)14-2-5-18(23)20(26)6-14)22(31,10-30-12-27-11-28-30)17-4-3-15(24)7-19(17)25/h2-8,11-13,31H,9-10H2,1H3
InChI_3D	1S/C22H18ClF3N4O3/c1-13(32-9-16-8-21(29-33-16)14-2-5-18(23)20(26)6-14)22(31,10-30-12-27-11-28-30)17-4-3-15(24)7-19(17)25/h2-8,11-13,31H,9-10H2,1H3/t13-,22-/m1/s1
AuxInfo	1/0/N:18,1,3,2,4,5,6,7,19,20,8,9,21,10,12,17,11,15,14,13,16,22,33,30,32,31,23,24,25,26,28,29,27/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1d5;s2;s3d6;s5;s6d11;s4d13;s7s10;d7;;s17;;s18;s11s20s21;s8d9;d8;d16;s9s20s24;s17s25;s22;s19s21;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s28;/rC:2.5827,-.7035,0;-5.2607,2.6938,0;-6.212,3.0024,0;3.1725,-1.5174,0;1.1778,-1.7216,0;-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;1.7677,-2.5356,0;-4.7225,4.3527,0;2.768,-2.4376,0;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;1.3571,-3.4474,0;-3.9816,5.0243,0;3.3548,-3.2473,0;2.7859,-.2467,0;-5.1559,2.205,0;-6.5824,2.6666,0;3.6697,-1.4643,0;.6804,-1.7726,0;-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	CHEMBL5189389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189389.sdf