CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197909_m2_p0 (2540813)

Formula C₂₄H₃₁F₂N₇O₃

MW 503.55

InChIKey NGBQSNJMRWZUME-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.55

logP 3.3767

PSA 98.59

MR 133.649

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.46877

PM7_Total_Energy_ev -6483.22818

PM7_Electronic_Energy_ev -52598.90663

PM7_Dipole_Debye 7.41764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.982

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 529.86

PM7_COSMO_Volue_cubic_ang 589.24

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 7.982

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 2.652286936936937

OPENEYE_Name 5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[1-[2-[(1-methyl-4-piperidyl)amino]ethyl]pyrazol-4-yl]pyrimidin-2-amine

SMILES c1c(c(c(c(c1OC)F)COc2cnc(nc2)Nc3cnn(c3)CCNC4CCN(CC4)C)F)OC

Canonical_SMILES COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1cnn(c1)CCNC1CCN(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)/f/h31H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8687,-4.5063,0;3.5698,.0055,0;0,1.0051,0;.8674,-.4976,0;4.3835,1.4036,0;-.8626,-2.5012,0;3.4668,1.0001,0;-1.7325,-4.0025,0;.0026,-4.0051,0;;-1.7339,-3.0024,0;.0101,-3,0;1.7348,1.0051,0;4.4768,-2.0845,0;6.1587,-2.5106,0;4.23,-3.059,0;5.9119,-3.485,0;5.4399,-1.8153,0;4.7007,-4.7335,0;-2.6009,-5.5011,0;1.7346,-4.0129,0;-.864,-1.5012,0;6.0471,.7598,0;6.1489,-.235,0;.8674,1.5126,0;1.7348,0,0;4.5467,-.21,0;5.0523,.6581,0;4.9462,-3.7641,0;2.6023,1.5026,0;6.2506,-1.2298,0;-2.5994,-4.5011,0;.8663,-4.509,0;-.8653,-.5012,0;-2.5999,-2.5023,0;.8769,-2.5013,0;-.8703,-5.0063,0;3.1967,-.3274,0;-.4337,1.2538,0;.8674,-.9976,0;4.4889,1.8924,0;4.4274,-1.587,0;3.9782,-2.0473,0;6.6149,-2.7153,0;6.4391,-2.0966,0;3.7744,-2.853,0;3.9472,-3.4713,0;5.9642,-3.9823,0;6.4106,-3.5208,0;5.2229,-1.3649,0;4.216,-4.6107,0;5.1854,-4.8563,0;4.5779,-5.2182,0;-2.1009,-5.5019,0;-3.1009,-5.5003,0;-2.6017,-6.0011,0;1.4866,-3.5788,0;1.9826,-4.4471,0;2.1687,-3.7649,0;-1.364,-1.5019,0;-.364,-1.5005,0;5.9963,1.2572,0;6.5445,.8107,0;6.6463,-.1841,0;5.6515,-.2859,0;2.6037,2.0026,0;6.7068,-1.4344,0;

Duplicates CHEMBL5197909_m2_p0;CHEMBL5222384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p0.sdf

Formula	C₂₄H₃₁F₂N₇O₃
MW	503.55
InChIKey	NGBQSNJMRWZUME-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.55
logP	3.3767
PSA	98.59
MR	133.649
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.46877
PM7_Total_Energy_ev	-6483.22818
PM7_Electronic_Energy_ev	-52598.90663
PM7_Dipole_Debye	7.41764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.982
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	529.86
PM7_COSMO_Volue_cubic_ang	589.24
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	7.982
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	2.652286936936937
OPENEYE_Name	5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[1-[2-[(1-methyl-4-piperidyl)amino]ethyl]pyrazol-4-yl]pyrimidin-2-amine
SMILES	c1c(c(c(c(c1OC)F)COc2cnc(nc2)Nc3cnn(c3)CCNC4CCN(CC4)C)F)OC
Canonical_SMILES	COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1cnn(c1)CCNC1CCN(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)/f/h31H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8687,-4.5063,0;3.5698,.0055,0;0,1.0051,0;.8674,-.4976,0;4.3835,1.4036,0;-.8626,-2.5012,0;3.4668,1.0001,0;-1.7325,-4.0025,0;.0026,-4.0051,0;;-1.7339,-3.0024,0;.0101,-3,0;1.7348,1.0051,0;4.4768,-2.0845,0;6.1587,-2.5106,0;4.23,-3.059,0;5.9119,-3.485,0;5.4399,-1.8153,0;4.7007,-4.7335,0;-2.6009,-5.5011,0;1.7346,-4.0129,0;-.864,-1.5012,0;6.0471,.7598,0;6.1489,-.235,0;.8674,1.5126,0;1.7348,0,0;4.5467,-.21,0;5.0523,.6581,0;4.9462,-3.7641,0;2.6023,1.5026,0;6.2506,-1.2298,0;-2.5994,-4.5011,0;.8663,-4.509,0;-.8653,-.5012,0;-2.5999,-2.5023,0;.8769,-2.5013,0;-.8703,-5.0063,0;3.1967,-.3274,0;-.4337,1.2538,0;.8674,-.9976,0;4.4889,1.8924,0;4.4274,-1.587,0;3.9782,-2.0473,0;6.6149,-2.7153,0;6.4391,-2.0966,0;3.7744,-2.853,0;3.9472,-3.4713,0;5.9642,-3.9823,0;6.4106,-3.5208,0;5.2229,-1.3649,0;4.216,-4.6107,0;5.1854,-4.8563,0;4.5779,-5.2182,0;-2.1009,-5.5019,0;-3.1009,-5.5003,0;-2.6017,-6.0011,0;1.4866,-3.5788,0;1.9826,-4.4471,0;2.1687,-3.7649,0;-1.364,-1.5019,0;-.364,-1.5005,0;5.9963,1.2572,0;6.5445,.8107,0;6.6463,-.1841,0;5.6515,-.2859,0;2.6037,2.0026,0;6.7068,-1.4344,0;
Duplicates	CHEMBL5197909_m2_p0;CHEMBL5222384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197909_m2_p0.sdf