CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194307_p0 (2536910)

Formula C₂₄H₂₅ClF₄N₆O₂

MW 540.95

InChIKey JKDVBRSZGMHNFZ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.37

logP 5.8433

PSA 90.02

MR 132.673

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.83413

PM7_Total_Energy_ev -7121.46927

PM7_Electronic_Energy_ev -63502.2697

PM7_Dipole_Debye 9.29354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.742

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 478.14

PM7_COSMO_Volue_cubic_ang 591.86

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 7.742

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -4.176

PM7_Electronigativity_ev 4.176

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 2.4451733034212

OPENEYE_Name 2-[4-[3-[(2-chloro-4-methyl-3-pyridyl)amino]-7-fluoro-1-methyl-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]indazol-6-yl]-1-methyl-imidazol-2-yl]propan-2-ol

SMILES c1cnc(c(c1C)Nc2c3c(c(c(cc3OC(C)C(F)(F)F)c4cn(c(n4)C(C)(C)O)C)F)n(n2)C)Cl

Canonical_SMILES C[C@@H](C(F)(F)F)Oc1cc(c2cn(c(n2)C(O)(C)C)C)c(c2c1c(Nc1c(C)ccnc1Cl)nn2C)F

InChI 1/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/f/h32H

InChI_3D 1S/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/t12-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,1,3,2,4,7,22,6,12,10,5,11,9,8,14,13,15,23,24,37,33,34,35,36,25,26,30,27,28,29,31,32/E:(3,4)(27,28,29)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s1;s5;d7;s2d5;s6d8;d4s6;s5;s9;;s7;;;;;;s17;s15s18s19;s22;s3d14;s12d15;d13;s4s15s20;s8s21s27;s9s13;s23;s10s22;s11;s24;s24;s24;s14;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s30;s31;/rC:6.3638,-1.0891,0;;6.6758,-2.0447,0;-.9762,2.4974,0;1.736,-.0013,0;0,1.0058,0;5.3848,-.8854,0;1.736,1.0058,0;4.7145,-1.6276,0;.868,-.4979,0;.868,1.5137,0;-.8675,1.5033,0;2.6938,-.3126,0;5.0265,-2.5832,0;-2.4548,1.8363,0;5.0744,.0652,0;-.4988,-1.8811,0;-3.5564,2.7231,0;-3.3415,.7346,0;-2.6661,4.3058,0;3.0029,2.2678,0;.0007,-2.7474,0;-3.449,1.7289,0;.5002,-3.6137,0;6.0087,-2.7966,0;-1.7817,1.0945,0;3.2858,.5022,0;-1.9542,2.7071,0;2.6938,1.3168,0;3.0028,-1.2637,0;-4.4432,1.6214,0;.867,-2.2479,0;.868,2.5137,0;1.3665,-3.1142,0;-.3661,-4.1132,0;.9997,-4.48,0;4.3562,-3.3253,0;6.6973,-.7166,0;-.4327,-.2506,0;7.1653,-2.1465,0;-.6051,2.8324,0;4.5991,-.09,0;5.5497,.2204,0;4.9193,.5405,0;-.0657,-1.6313,0;-.7486,-1.448,0;-.932,-2.1309,0;-3.0593,2.7768,0;-4.0535,2.6694,0;-3.6101,3.2202,0;-3.8387,.6809,0;-2.8444,.7884,0;-3.2878,.2375,0;-2.2093,4.5092,0;-3.1229,4.1024,0;-2.8695,4.7626,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.4324,-2.9972,0;2.6682,-1.6352,0;-4.7383,2.0251,0;

Duplicates CHEMBL5194307_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p0.sdf

Formula	C₂₄H₂₅ClF₄N₆O₂
MW	540.95
InChIKey	JKDVBRSZGMHNFZ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.37
logP	5.8433
PSA	90.02
MR	132.673
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.83413
PM7_Total_Energy_ev	-7121.46927
PM7_Electronic_Energy_ev	-63502.2697
PM7_Dipole_Debye	9.29354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.742
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	478.14
PM7_COSMO_Volue_cubic_ang	591.86
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	7.742
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-4.176
PM7_Electronigativity_ev	4.176
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	2.4451733034212
OPENEYE_Name	2-[4-[3-[(2-chloro-4-methyl-3-pyridyl)amino]-7-fluoro-1-methyl-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]indazol-6-yl]-1-methyl-imidazol-2-yl]propan-2-ol
SMILES	c1cnc(c(c1C)Nc2c3c(c(c(cc3OC(C)C(F)(F)F)c4cn(c(n4)C(C)(C)O)C)F)n(n2)C)Cl
Canonical_SMILES	C[C@@H](C(F)(F)F)Oc1cc(c2cn(c(n2)C(O)(C)C)C)c(c2c1c(Nc1c(C)ccnc1Cl)nn2C)F
InChI	1/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/f/h32H
InChI_3D	1S/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/t12-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,1,3,2,4,7,22,6,12,10,5,11,9,8,14,13,15,23,24,37,33,34,35,36,25,26,30,27,28,29,31,32/E:(3,4)(27,28,29)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s1;s5;d7;s2d5;s6d8;d4s6;s5;s9;;s7;;;;;;s17;s15s18s19;s22;s3d14;s12d15;d13;s4s15s20;s8s21s27;s9s13;s23;s10s22;s11;s24;s24;s24;s14;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s30;s31;/rC:6.3638,-1.0891,0;;6.6758,-2.0447,0;-.9762,2.4974,0;1.736,-.0013,0;0,1.0058,0;5.3848,-.8854,0;1.736,1.0058,0;4.7145,-1.6276,0;.868,-.4979,0;.868,1.5137,0;-.8675,1.5033,0;2.6938,-.3126,0;5.0265,-2.5832,0;-2.4548,1.8363,0;5.0744,.0652,0;-.4988,-1.8811,0;-3.5564,2.7231,0;-3.3415,.7346,0;-2.6661,4.3058,0;3.0029,2.2678,0;.0007,-2.7474,0;-3.449,1.7289,0;.5002,-3.6137,0;6.0087,-2.7966,0;-1.7817,1.0945,0;3.2858,.5022,0;-1.9542,2.7071,0;2.6938,1.3168,0;3.0028,-1.2637,0;-4.4432,1.6214,0;.867,-2.2479,0;.868,2.5137,0;1.3665,-3.1142,0;-.3661,-4.1132,0;.9997,-4.48,0;4.3562,-3.3253,0;6.6973,-.7166,0;-.4327,-.2506,0;7.1653,-2.1465,0;-.6051,2.8324,0;4.5991,-.09,0;5.5497,.2204,0;4.9193,.5405,0;-.0657,-1.6313,0;-.7486,-1.448,0;-.932,-2.1309,0;-3.0593,2.7768,0;-4.0535,2.6694,0;-3.6101,3.2202,0;-3.8387,.6809,0;-2.8444,.7884,0;-3.2878,.2375,0;-2.2093,4.5092,0;-3.1229,4.1024,0;-2.8695,4.7626,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.4324,-2.9972,0;2.6682,-1.6352,0;-4.7383,2.0251,0;
Duplicates	CHEMBL5194307_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p0.sdf