CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187847_t0 (2529784)

Formula C₂₃H₁₈FN₅O₃

MW 431.43

InChIKey BXSBHQJCBIHRNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 2.49838

PSA 100.58

MR 122.7

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.42153

PM7_Total_Energy_ev -5347.92309

PM7_Electronic_Energy_ev -43339.44808

PM7_Dipole_Debye 10.97059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 424.95

PM7_COSMO_Volue_cubic_ang 487.51

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.5959224384845725

OPENEYE_Name 2-[3-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-4-(4-methoxyphenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(n(c1=O)C)N2C(=O)CCC(=N2)c3ccc(cc3)F)c4ccc(cc4)OC

Canonical_SMILES N#Cc1c(nc(n(c1=O)C)N1N=C(CCC1=O)c1ccc(cc1)F)c1ccc(cc1)OC

InChI 1/C23H18FN5O3/c1-28-22(31)18(13-25)21(15-5-9-17(32-2)10-6-15)26-23(28)29-20(30)12-11-19(27-29)14-3-7-16(24)8-4-14/h3-10H,11-12H2,1-2H3

InChI_3D 1S/C23H18FN5O3/c1-28-22(31)18(13-25)21(15-5-9-17(32-2)10-6-15)26-23(28)29-20(30)12-11-19(27-29)14-3-7-16(24)8-4-14/h3-10H,11-12H2,1-2H3

AuxInfo 1/0/N:22,23,4,5,2,3,8,9,6,7,20,21,1,11,10,13,12,14,16,18,15,17,19,32,24,25,26,27,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10d14;s11;s14;;;s16;s18s20;;;t1;s15d19;d16;s17s19s22;s18s19s26;d17;d18;s12s23;s13;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8653,-.5012,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.6218,4.5087,0;4.3568,4.5013,0;1.7349,-3.0003,0;-.0001,-3.0003,0;2.6261,5.5139,0;4.3611,5.5065,0;.8674,-1.4976,0;3.4871,4.0075,0;.8674,-3.508,0;3.4957,6.0179,0;;.8674,-.4976,0;3.4829,3.0075,0;0,1.0051,0;3.474,1.0026,0;1.7348,1.0051,0;4.346,2.5027,0;4.3459,1.5027,0;.8674,2.5126,0;1.7334,-5.008,0;-1.7307,-1.0024,0;1.7348,0,0;2.611,2.5075,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;3.474,.0026,0;.8674,-4.508,0;3.5,7.0179,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1881,4.26,0;4.7883,4.2489,0;2.1686,-3.249,0;-.4338,-3.249,0;2.1934,5.7645,0;4.7959,5.7534,0;4.5188,2.9719,0;4.8383,2.4149,0;4.8384,1.589,0;4.516,1.0325,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;

Duplicates CHEMBL5187847_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t0.sdf

Formula	C₂₃H₁₈FN₅O₃
MW	431.43
InChIKey	BXSBHQJCBIHRNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	2.49838
PSA	100.58
MR	122.7
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.42153
PM7_Total_Energy_ev	-5347.92309
PM7_Electronic_Energy_ev	-43339.44808
PM7_Dipole_Debye	10.97059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	424.95
PM7_COSMO_Volue_cubic_ang	487.51
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.5959224384845725
OPENEYE_Name	2-[3-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-4-(4-methoxyphenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(n(c1=O)C)N2C(=O)CCC(=N2)c3ccc(cc3)F)c4ccc(cc4)OC
Canonical_SMILES	N#Cc1c(nc(n(c1=O)C)N1N=C(CCC1=O)c1ccc(cc1)F)c1ccc(cc1)OC
InChI	1/C23H18FN5O3/c1-28-22(31)18(13-25)21(15-5-9-17(32-2)10-6-15)26-23(28)29-20(30)12-11-19(27-29)14-3-7-16(24)8-4-14/h3-10H,11-12H2,1-2H3
InChI_3D	1S/C23H18FN5O3/c1-28-22(31)18(13-25)21(15-5-9-17(32-2)10-6-15)26-23(28)29-20(30)12-11-19(27-29)14-3-7-16(24)8-4-14/h3-10H,11-12H2,1-2H3
AuxInfo	1/0/N:22,23,4,5,2,3,8,9,6,7,20,21,1,11,10,13,12,14,16,18,15,17,19,32,24,25,26,27,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10d14;s11;s14;;;s16;s18s20;;;t1;s15d19;d16;s17s19s22;s18s19s26;d17;d18;s12s23;s13;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8653,-.5012,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.6218,4.5087,0;4.3568,4.5013,0;1.7349,-3.0003,0;-.0001,-3.0003,0;2.6261,5.5139,0;4.3611,5.5065,0;.8674,-1.4976,0;3.4871,4.0075,0;.8674,-3.508,0;3.4957,6.0179,0;;.8674,-.4976,0;3.4829,3.0075,0;0,1.0051,0;3.474,1.0026,0;1.7348,1.0051,0;4.346,2.5027,0;4.3459,1.5027,0;.8674,2.5126,0;1.7334,-5.008,0;-1.7307,-1.0024,0;1.7348,0,0;2.611,2.5075,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;3.474,.0026,0;.8674,-4.508,0;3.5,7.0179,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1881,4.26,0;4.7883,4.2489,0;2.1686,-3.249,0;-.4338,-3.249,0;2.1934,5.7645,0;4.7959,5.7534,0;4.5188,2.9719,0;4.8383,2.4149,0;4.8384,1.589,0;4.516,1.0325,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;
Duplicates	CHEMBL5187847_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t0.sdf