CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194307_p7 (2536911)

Formula C₂₄H₂₆ClF₄N₆O₂

MW 541.96

InChIKey JKDVBRSZGMHNFZ-BNHJLPSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.03

logP 6.0575

PSA 92.92

MR 133.635

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.43746

PM7_Total_Energy_ev -7128.69265

PM7_Electronic_Energy_ev -64136.32219

PM7_Dipole_Debye 23.87904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev -4.219

PM7_COSMO_Area_square_ang 476.73

PM7_COSMO_Volue_cubic_ang 587.24

PM7_Electron_Affinity_ev 4.219

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 6.008

PM7_Global_Hardness_ev 3.004

PM7_Global_Softness_ev 0.33288948069241014

PM7_Chemical_Potential_ev -7.223

PM7_Electronigativity_ev 7.223

PM7_Back_Donation_Energy_ev -0.751

PM7_Electrophilicity_ev 8.683709886817576

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-3-ium-2-yl]propan-2-ol

SMILES c1cnc(c(c1C)Nc2c3c(c(c(cc3OC(C)C(F)(F)F)c4cn(c([nH+]4)C(C)(C)O)C)F)n(n2)C)Cl

Canonical_SMILES C[C@@H](C(F)(F)F)Oc1cc(c2cn(c([nH]2)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)/p+1/fC24H26ClF4N6O2/h31-32H/q+1

InChI_3D 1S/C24H26ClF4N6O2/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/h7-10,12,31,36H,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:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:6.3638,-1.0891,0;;6.6758,-2.0447,0;-.9719,2.4978,0;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;-2.4525,1.836,0;5.0744,.0652,0;-.4988,-1.8811,0;-3.3412,.7359,0;-4.4413,1.6246,0;-2.3599,3.6166,0;3.0029,2.2678,0;.0007,-2.7474,0;-3.4469,1.7303,0;.5002,-3.6137,0;6.0087,-2.7966,0;-1.7788,1.091,0;3.2858,.5022,0;-1.9519,2.7036,0;2.6938,1.3168,0;3.0028,-1.2637,0;-3.5526,2.7247,0;.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;-.6007,2.8329,0;4.5991,-.09,0;5.5497,.2204,0;4.9193,.5405,0;-.0657,-1.6313,0;-.7486,-1.448,0;-.932,-2.1309,0;-2.844,.7888,0;-3.8384,.683,0;-3.2883,.2387,0;-4.3885,1.1274,0;-4.4942,2.1218,0;-4.9385,1.5717,0;-2.8164,3.4126,0;-2.5639,4.073,0;-1.9034,3.8206,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.4324,-2.9972,0;2.6682,-1.6352,0;-4.0097,2.9275,0;-1.8808,.6015,0;

Duplicates CHEMBL5194307_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p7.sdf

Formula	C₂₄H₂₆ClF₄N₆O₂
MW	541.96
InChIKey	JKDVBRSZGMHNFZ-BNHJLPSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.03
logP	6.0575
PSA	92.92
MR	133.635
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.43746
PM7_Total_Energy_ev	-7128.69265
PM7_Electronic_Energy_ev	-64136.32219
PM7_Dipole_Debye	23.87904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	-4.219
PM7_COSMO_Area_square_ang	476.73
PM7_COSMO_Volue_cubic_ang	587.24
PM7_Electron_Affinity_ev	4.219
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	6.008
PM7_Global_Hardness_ev	3.004
PM7_Global_Softness_ev	0.33288948069241014
PM7_Chemical_Potential_ev	-7.223
PM7_Electronigativity_ev	7.223
PM7_Back_Donation_Energy_ev	-0.751
PM7_Electrophilicity_ev	8.683709886817576
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-3-ium-2-yl]propan-2-ol
SMILES	c1cnc(c(c1C)Nc2c3c(c(c(cc3OC(C)C(F)(F)F)c4cn(c([nH+]4)C(C)(C)O)C)F)n(n2)C)Cl
Canonical_SMILES	C[C@@H](C(F)(F)F)Oc1cc(c2cn(c([nH]2)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)/p+1/fC24H26ClF4N6O2/h31-32H/q+1
InChI_3D	1S/C24H26ClF4N6O2/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/h7-10,12,31,36H,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:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:6.3638,-1.0891,0;;6.6758,-2.0447,0;-.9719,2.4978,0;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;-2.4525,1.836,0;5.0744,.0652,0;-.4988,-1.8811,0;-3.3412,.7359,0;-4.4413,1.6246,0;-2.3599,3.6166,0;3.0029,2.2678,0;.0007,-2.7474,0;-3.4469,1.7303,0;.5002,-3.6137,0;6.0087,-2.7966,0;-1.7788,1.091,0;3.2858,.5022,0;-1.9519,2.7036,0;2.6938,1.3168,0;3.0028,-1.2637,0;-3.5526,2.7247,0;.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;-.6007,2.8329,0;4.5991,-.09,0;5.5497,.2204,0;4.9193,.5405,0;-.0657,-1.6313,0;-.7486,-1.448,0;-.932,-2.1309,0;-2.844,.7888,0;-3.8384,.683,0;-3.2883,.2387,0;-4.3885,1.1274,0;-4.4942,2.1218,0;-4.9385,1.5717,0;-2.8164,3.4126,0;-2.5639,4.073,0;-1.9034,3.8206,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.4324,-2.9972,0;2.6682,-1.6352,0;-4.0097,2.9275,0;-1.8808,.6015,0;
Duplicates	CHEMBL5194307_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194307_p7.sdf