CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197909_m2_p7 (2540814)

Formula C₂₄H₃₃F₂N₇O₃

MW 505.57

InChIKey NGBQSNJMRWZUME-IXVOHGFKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.21

logP 2.1738

PSA 104.37

MR 135.87

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 299.20294

PM7_Total_Energy_ev -6494.36088

PM7_Electronic_Energy_ev -53430.77908

PM7_Dipole_Debye 80.46216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.046

PM7_LUMO_Energy_ev -7.25

PM7_COSMO_Area_square_ang 533.98

PM7_COSMO_Volue_cubic_ang 596.33

PM7_Electron_Affinity_ev 7.25

PM7_Ionization_Energy_ev 11.046

PM7_Energy_Gap_ev 3.796

PM7_Global_Hardness_ev 1.898

PM7_Global_Softness_ev 0.5268703898840885

PM7_Chemical_Potential_ev -9.148

PM7_Electronigativity_ev 9.148

PM7_Back_Donation_Energy_ev -0.4745

PM7_Electrophilicity_ev 22.0458124341412

OPENEYE_Name 2-[4-[[5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl-(1-methylpiperidin-1-ium-4-yl)ammonium

SMILES c1c(c(c(c(c1OC)F)COc2cnc(nc2)Nc3cnn(c3)CC[NH2+]C4CC[NH+](CC4)C)F)OC

Canonical_SMILES COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1cnn(c1)CC[NH2+][C@@H]1CC[N@H+](CC1)C)F

InChI 1/C24H31F2N7O3/c1-32-7-4-16(5-8-32)27-6-9-33-14-17(11-30-33)31-24-28-12-18(13-29-24)36-15-19-22(25)20(34-2)10-21(35-3)23(19)26/h10-14,16,27H,4-9,15H2,1-3H3,(H,28,29,31)/p+2/fC24H33F2N7O3/h27,31-32H/q+2

InChI_3D 1S/C24H31F2N7O3/c1-32-7-4-16(5-8-32)27-6-9-33-14-17(11-30-33)31-24-28-12-18(13-29-24)36-15-19-22(25)20(34-2)10-21(35-3)23(19)26/h10-14,16,27H,4-9,15H2,1-3H3,(H,28,29,31)/p+2

AuxInfo 1/1/N:19,20,21,14,15,24,16,17,23,1,2,3,4,5,22,18,7,10,6,8,9,11,12,13,35,36,31,25,26,27,30,29,28,32,33,34/E:(2,3)(4,5)(7,8)(12,13)(20,21)(22,23)(25,26)(28,29)(34,35)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2d5;d1;s1;d3s4;d6s8;s6d9;;;;s14;s15;s14s15;;;;s6;;s23;s3d13;d4s13;d2;s5s23s27;s16s17s19;s7s13;s18s24;s8s20;s9s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s29;s31;/rC:-.8508,-4.5063,0;4.2182,-.3714,0;0,1.0051,0;.8674,-.4976,0;5.0319,1.0267,0;-.8626,-2.5012,0;4.1153,.6232,0;.0116,-4,0;-1.7235,-4.0075,0;;.0101,-3,0;-1.7338,-3.0024,0;1.7348,1.0051,0;11.3948,.5161,0;10.1513,1.726,0;12.0958,1.2365,0;10.8523,2.4465,0;10.4261,.7645,0;13.5695,2.3783,0;1.7436,-3.9925,0;-3.4556,-4.0201,0;-.864,-1.5012,0;6.6956,.383,0;7.6904,.4847,0;.8674,1.5126,0;1.7348,0,0;5.1951,-.5869,0;5.7007,.2812,0;11.8281,2.2054,0;2.6023,1.5026,0;8.6852,.5864,0;.8797,-4.4963,0;-2.5859,-4.5138,0;-.8653,-.5012,0;.8747,-2.4975,0;-2.602,-2.5062,0;-.848,-5.0063,0;3.8451,-.7042,0;-.4337,1.2538,0;.8674,-.9976,0;5.1373,1.5155,0;11.1888,.0605,0;11.808,.2345,0;9.8585,2.1313,0;9.7015,1.5077,0;12.3873,.8303,0;12.5468,1.4523,0;11.0556,2.9033,0;10.4383,2.7268,0;10.3889,.2659,0;13.6189,1.8808,0;13.5201,2.8759,0;14.0671,2.4277,0;1.4917,-3.5606,0;1.9955,-4.4245,0;2.1755,-3.7407,0;-3.2087,-3.5853,0;-3.8904,-3.7733,0;-3.7024,-4.4549,0;-1.364,-1.5019,0;-.364,-1.5005,0;6.6447,.8804,0;6.7464,-.1145,0;7.7412,-.0127,0;7.6395,.9821,0;2.6037,2.0026,0;8.6343,1.0838,0;11.8639,2.7041,0;8.736,.089,0;

Duplicates CHEMBL5197909_m2_p7;CHEMBL5222384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p7.sdf

Formula	C₂₄H₃₃F₂N₇O₃
MW	505.57
InChIKey	NGBQSNJMRWZUME-IXVOHGFKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.21
logP	2.1738
PSA	104.37
MR	135.87
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	299.20294
PM7_Total_Energy_ev	-6494.36088
PM7_Electronic_Energy_ev	-53430.77908
PM7_Dipole_Debye	80.46216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.046
PM7_LUMO_Energy_ev	-7.25
PM7_COSMO_Area_square_ang	533.98
PM7_COSMO_Volue_cubic_ang	596.33
PM7_Electron_Affinity_ev	7.25
PM7_Ionization_Energy_ev	11.046
PM7_Energy_Gap_ev	3.796
PM7_Global_Hardness_ev	1.898
PM7_Global_Softness_ev	0.5268703898840885
PM7_Chemical_Potential_ev	-9.148
PM7_Electronigativity_ev	9.148
PM7_Back_Donation_Energy_ev	-0.4745
PM7_Electrophilicity_ev	22.0458124341412
OPENEYE_Name	2-[4-[[5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl-(1-methylpiperidin-1-ium-4-yl)ammonium
SMILES	c1c(c(c(c(c1OC)F)COc2cnc(nc2)Nc3cnn(c3)CC[NH2+]C4CC[NH+](CC4)C)F)OC
Canonical_SMILES	COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1cnn(c1)CC[NH2+][C@@H]1CC[N@H+](CC1)C)F
InChI	1/C24H31F2N7O3/c1-32-7-4-16(5-8-32)27-6-9-33-14-17(11-30-33)31-24-28-12-18(13-29-24)36-15-19-22(25)20(34-2)10-21(35-3)23(19)26/h10-14,16,27H,4-9,15H2,1-3H3,(H,28,29,31)/p+2/fC24H33F2N7O3/h27,31-32H/q+2
InChI_3D	1S/C24H31F2N7O3/c1-32-7-4-16(5-8-32)27-6-9-33-14-17(11-30-33)31-24-28-12-18(13-29-24)36-15-19-22(25)20(34-2)10-21(35-3)23(19)26/h10-14,16,27H,4-9,15H2,1-3H3,(H,28,29,31)/p+2
AuxInfo	1/1/N:19,20,21,14,15,24,16,17,23,1,2,3,4,5,22,18,7,10,6,8,9,11,12,13,35,36,31,25,26,27,30,29,28,32,33,34/E:(2,3)(4,5)(7,8)(12,13)(20,21)(22,23)(25,26)(28,29)(34,35)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2d5;d1;s1;d3s4;d6s8;s6d9;;;;s14;s15;s14s15;;;;s6;;s23;s3d13;d4s13;d2;s5s23s27;s16s17s19;s7s13;s18s24;s8s20;s9s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s29;s31;/rC:-.8508,-4.5063,0;4.2182,-.3714,0;0,1.0051,0;.8674,-.4976,0;5.0319,1.0267,0;-.8626,-2.5012,0;4.1153,.6232,0;.0116,-4,0;-1.7235,-4.0075,0;;.0101,-3,0;-1.7338,-3.0024,0;1.7348,1.0051,0;11.3948,.5161,0;10.1513,1.726,0;12.0958,1.2365,0;10.8523,2.4465,0;10.4261,.7645,0;13.5695,2.3783,0;1.7436,-3.9925,0;-3.4556,-4.0201,0;-.864,-1.5012,0;6.6956,.383,0;7.6904,.4847,0;.8674,1.5126,0;1.7348,0,0;5.1951,-.5869,0;5.7007,.2812,0;11.8281,2.2054,0;2.6023,1.5026,0;8.6852,.5864,0;.8797,-4.4963,0;-2.5859,-4.5138,0;-.8653,-.5012,0;.8747,-2.4975,0;-2.602,-2.5062,0;-.848,-5.0063,0;3.8451,-.7042,0;-.4337,1.2538,0;.8674,-.9976,0;5.1373,1.5155,0;11.1888,.0605,0;11.808,.2345,0;9.8585,2.1313,0;9.7015,1.5077,0;12.3873,.8303,0;12.5468,1.4523,0;11.0556,2.9033,0;10.4383,2.7268,0;10.3889,.2659,0;13.6189,1.8808,0;13.5201,2.8759,0;14.0671,2.4277,0;1.4917,-3.5606,0;1.9955,-4.4245,0;2.1755,-3.7407,0;-3.2087,-3.5853,0;-3.8904,-3.7733,0;-3.7024,-4.4549,0;-1.364,-1.5019,0;-.364,-1.5005,0;6.6447,.8804,0;6.7464,-.1145,0;7.7412,-.0127,0;7.6395,.9821,0;2.6037,2.0026,0;8.6343,1.0838,0;11.8639,2.7041,0;8.736,.089,0;
Duplicates	CHEMBL5197909_m2_p7;CHEMBL5222384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p7.sdf