CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191313 (2533616)

Formula C₂₄H₁₈FN₅O

MW 411.44

InChIKey WVAXBVLRFUSPMV-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 6.23508

PSA 96.85

MR 117.571

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.59913

PM7_Total_Energy_ev -4881.2939

PM7_Electronic_Energy_ev -40279.24334

PM7_Dipole_Debye 7.30983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 407.72

PM7_COSMO_Volue_cubic_ang 491.24

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.0400099729130754

OPENEYE_Name 4-[[4-amino-6-[4-(3-fluorophenyl)-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3ccc(cc3C)c4cccc(c4)F)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1ccc(cc1C)c1cccc(c1)F

InChI 1/C24H18FN5O/c1-15-11-18(17-3-2-4-19(25)12-17)7-10-21(15)31-23-13-22(27)29-24(30-23)28-20-8-5-16(14-26)6-9-20/h2-13H,1H3,(H3,27,28,29,30)/f/h28H,27H2

InChI_3D 1S/C24H18FN5O/c1-15-11-18(17-3-2-4-19(25)12-17)7-10-21(15)31-23-13-22(27)29-24(30-23)28-20-8-5-16(14-26)6-9-20/h2-13H,1H3,(H3,27,28,29,30)

AuxInfo 1/1/N:24,2,5,10,3,4,6,7,8,9,11,12,13,1,17,14,16,15,20,18,19,21,22,23,31,25,28,29,26,27,30/E:(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;;;d2;;d3;s4;d6;s2;;;;s1s3d4;s6d11;s5d12s15;s11;s7d8;s9d17;d10s12;d13;s13;;s17;t1;s21d23;d22s23;s21;s18s23;s19s22;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s28;s28;s29;/rC:2.6139,5.513,0;5.2058,-5.7566,0;1.742,4.018,0;3.477,4.013,0;4.342,-5.2528,0;3.4774,-2.7528,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6069,-2.2502,0;6.0771,-5.2553,0;2.6099,-4.2553,0;5.2118,-3.7515,0;;2.611,4.513,0;3.4745,-3.7528,0;4.3405,-4.2528,0;1.7394,-3.7527,0;2.6052,2.5026,0;1.7334,-2.7476,0;6.0845,-4.2502,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2264,-4.6322,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;6.9512,-3.7514,0;5.2044,-6.2566,0;1.3101,4.2699,0;3.9104,4.2624,0;3.9086,-5.5022,0;3.9108,-2.5034,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-1.7502,0;6.509,-5.5072,0;2.6106,-4.7553,0;5.211,-3.2515,0;-.4327,-.2506,0;-.0249,-4.1999,0;.4777,-5.0645,0;-.2059,-4.8835,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5191313

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191313.sdf

Formula	C₂₄H₁₈FN₅O
MW	411.44
InChIKey	WVAXBVLRFUSPMV-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	6.23508
PSA	96.85
MR	117.571
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.59913
PM7_Total_Energy_ev	-4881.2939
PM7_Electronic_Energy_ev	-40279.24334
PM7_Dipole_Debye	7.30983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	407.72
PM7_COSMO_Volue_cubic_ang	491.24
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.0400099729130754
OPENEYE_Name	4-[[4-amino-6-[4-(3-fluorophenyl)-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3ccc(cc3C)c4cccc(c4)F)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1ccc(cc1C)c1cccc(c1)F
InChI	1/C24H18FN5O/c1-15-11-18(17-3-2-4-19(25)12-17)7-10-21(15)31-23-13-22(27)29-24(30-23)28-20-8-5-16(14-26)6-9-20/h2-13H,1H3,(H3,27,28,29,30)/f/h28H,27H2
InChI_3D	1S/C24H18FN5O/c1-15-11-18(17-3-2-4-19(25)12-17)7-10-21(15)31-23-13-22(27)29-24(30-23)28-20-8-5-16(14-26)6-9-20/h2-13H,1H3,(H3,27,28,29,30)
AuxInfo	1/1/N:24,2,5,10,3,4,6,7,8,9,11,12,13,1,17,14,16,15,20,18,19,21,22,23,31,25,28,29,26,27,30/E:(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;;;d2;;d3;s4;d6;s2;;;;s1s3d4;s6d11;s5d12s15;s11;s7d8;s9d17;d10s12;d13;s13;;s17;t1;s21d23;d22s23;s21;s18s23;s19s22;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s28;s28;s29;/rC:2.6139,5.513,0;5.2058,-5.7566,0;1.742,4.018,0;3.477,4.013,0;4.342,-5.2528,0;3.4774,-2.7528,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6069,-2.2502,0;6.0771,-5.2553,0;2.6099,-4.2553,0;5.2118,-3.7515,0;;2.611,4.513,0;3.4745,-3.7528,0;4.3405,-4.2528,0;1.7394,-3.7527,0;2.6052,2.5026,0;1.7334,-2.7476,0;6.0845,-4.2502,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2264,-4.6322,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;6.9512,-3.7514,0;5.2044,-6.2566,0;1.3101,4.2699,0;3.9104,4.2624,0;3.9086,-5.5022,0;3.9108,-2.5034,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-1.7502,0;6.509,-5.5072,0;2.6106,-4.7553,0;5.211,-3.2515,0;-.4327,-.2506,0;-.0249,-4.1999,0;.4777,-5.0645,0;-.2059,-4.8835,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5191313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191313.sdf