CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194875 (2537524)

Formula C₂₃H₂₂F₂N₄O₃

MW 440.45

InChIKey DLGNKHBVUJUYLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

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 3.66

logP 4.0128

PSA 86.2

MR 111.995

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.69488

PM7_Total_Energy_ev -5680.33198

PM7_Electronic_Energy_ev -46195.06108

PM7_Dipole_Debye 2.94627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 432.64

PM7_COSMO_Volue_cubic_ang 508.83

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.0812073689182804

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

SMILES c1cc(ccc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)C

Canonical_SMILES Cc1ccc(cc1)c1noc(c1)CO[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C

InChI 1/C23H22F2N4O3/c1-15-3-5-17(6-4-15)22-10-19(32-28-22)11-31-16(2)23(30,12-29-14-26-13-27-29)20-8-7-18(24)9-21(20)25/h3-10,13-14,16,30H,11-12H2,1-2H3

InChI_3D 1S/C23H22F2N4O3/c1-15-3-5-17(6-4-15)22-10-19(32-28-22)11-31-16(2)23(30,12-29-14-26-13-27-29)20-8-7-18(24)9-21(20)25/h3-10,13-14,16,30H,11-12H2,1-2H3/t16-,23-/m1/s1

AuxInfo 1/0/N:18,19,3,4,1,2,6,5,7,8,20,21,9,10,12,22,11,14,17,13,15,16,23,31,32,24,25,26,27,29,30,28/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;s1d2;s3d4;s5;s6d7;s7d13;s8s11;d8;s12;;s17;;s19;s13s21s22;s9d10;d9;d16;s10s21s25;s17s26;s23;s20s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s29;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-5.2607,2.6938,0;-6.212,3.0024,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;1.5883,-.8097,0;2.768,-2.4376,0;-4.516,3.369,0;-6.426,3.9793,0;-4.7225,4.3527,0;1.0015,0,0;-.3065,.9518,0;3.3548,-3.2473,0;-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;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-5.1559,2.205,0;-6.5824,2.6666,0;-5.7883,5.1428,0;-.2944,-.4041,0;-2.3853,6.8289,0;-.8792,4.7484,0;3.7597,-2.9539,0;2.95,-3.5407,0;3.6482,-3.6522,0;-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 CHEMBL5194875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194875.sdf

Formula	C₂₃H₂₂F₂N₄O₃
MW	440.45
InChIKey	DLGNKHBVUJUYLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
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	3.66
logP	4.0128
PSA	86.2
MR	111.995
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.69488
PM7_Total_Energy_ev	-5680.33198
PM7_Electronic_Energy_ev	-46195.06108
PM7_Dipole_Debye	2.94627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	432.64
PM7_COSMO_Volue_cubic_ang	508.83
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.0812073689182804
OPENEYE_Name	(2~{R},3~{R})-2-(2,4-difluorophenyl)-3-[[3-(p-tolyl)isoxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(ccc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)C
Canonical_SMILES	Cc1ccc(cc1)c1noc(c1)CO[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C
InChI	1/C23H22F2N4O3/c1-15-3-5-17(6-4-15)22-10-19(32-28-22)11-31-16(2)23(30,12-29-14-26-13-27-29)20-8-7-18(24)9-21(20)25/h3-10,13-14,16,30H,11-12H2,1-2H3
InChI_3D	1S/C23H22F2N4O3/c1-15-3-5-17(6-4-15)22-10-19(32-28-22)11-31-16(2)23(30,12-29-14-26-13-27-29)20-8-7-18(24)9-21(20)25/h3-10,13-14,16,30H,11-12H2,1-2H3/t16-,23-/m1/s1
AuxInfo	1/0/N:18,19,3,4,1,2,6,5,7,8,20,21,9,10,12,22,11,14,17,13,15,16,23,31,32,24,25,26,27,29,30,28/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;s1d2;s3d4;s5;s6d7;s7d13;s8s11;d8;s12;;s17;;s19;s13s21s22;s9d10;d9;d16;s10s21s25;s17s26;s23;s20s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s29;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-5.2607,2.6938,0;-6.212,3.0024,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;1.5883,-.8097,0;2.768,-2.4376,0;-4.516,3.369,0;-6.426,3.9793,0;-4.7225,4.3527,0;1.0015,0,0;-.3065,.9518,0;3.3548,-3.2473,0;-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;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-5.1559,2.205,0;-6.5824,2.6666,0;-5.7883,5.1428,0;-.2944,-.4041,0;-2.3853,6.8289,0;-.8792,4.7484,0;3.7597,-2.9539,0;2.95,-3.5407,0;3.6482,-3.6522,0;-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	CHEMBL5194875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194875.sdf