CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187847_t1 (2529785)

Formula C₂₃H₁₉FN₅O₃

MW 432.43

InChIKey PPSQBYPDTNLOFM-GEHZIBAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.20288

PSA 112.07

MR 122.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.31703

PM7_Total_Energy_ev -5354.47638

PM7_Electronic_Energy_ev -44186.3091

PM7_Dipole_Debye 4.70069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.822

PM7_LUMO_Energy_ev -5.302

PM7_COSMO_Area_square_ang 422.6

PM7_COSMO_Volue_cubic_ang 491.72

PM7_Electron_Affinity_ev 5.302

PM7_Ionization_Energy_ev 11.822

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -8.562

PM7_Electronigativity_ev 8.562

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 11.24353435582822

OPENEYE_Name (4~{S},5~{R})-2-[3-(4-fluorophenyl)-6-oxo-pyridazin-1-yl]-4-(4-methoxyphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-3-ium-5-carbonitrile

SMILES C(#N)C1C([NH+]=C(N(C1=O)C)n2c(=O)ccc(n2)c3ccc(cc3)F)c4ccc(cc4)OC

Canonical_SMILES N#C[C@H]1[C@H]([NH]=C(N(C1=O)C)n1nc(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/h3-12,18,21H,1-2H3/p+1/fC23H19FN5O3/h26H/q+1

InChI_3D 1S/C23H19FN5O3/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/h3-12,18,21,26H,1-2H3/t18-,21+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10s14;s11;s14;;;s16;s18d20;;;t1;s15d19;d16;s17s19s22;s18s19s26;d17;d18;s12s23;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s21;s22;s22;s22;s23;s23;s23;s25;/rC:-.5955,-1.6456,0;2.9755,-1.6636,0;1.6454,-2.7776,0;2.6218,4.5087,0;4.3568,4.5013,0;3.621,-2.4342,0;2.2908,-3.5482,0;2.6261,5.5139,0;4.3611,5.5065,0;1.991,-1.8392,0;3.4871,4.0075,0;3.2819,-3.3805,0;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;4.9089,-3.9744,0;-.9358,-2.5859,0;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;3.924,-4.1471,0;3.5,7.0179,0;3.1463,-1.1937,0;1.1528,-2.8633,0;2.1881,4.26,0;4.7883,4.2489,0;4.1132,-2.3464,0;2.118,-4.0174,0;2.1934,5.7645,0;4.7959,5.7534,0;-.4925,.0864,0;.5464,-.8809,0;4.7798,2.7514,0;4.7786,1.252,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;4.9953,-4.4668,0;4.8226,-3.4819,0;5.4014,-3.888,0;2.1675,-.2506,0;

Duplicates CHEMBL5187847_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t1.sdf

Formula	C₂₃H₁₉FN₅O₃
MW	432.43
InChIKey	PPSQBYPDTNLOFM-GEHZIBAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.20288
PSA	112.07
MR	122.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.31703
PM7_Total_Energy_ev	-5354.47638
PM7_Electronic_Energy_ev	-44186.3091
PM7_Dipole_Debye	4.70069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.822
PM7_LUMO_Energy_ev	-5.302
PM7_COSMO_Area_square_ang	422.6
PM7_COSMO_Volue_cubic_ang	491.72
PM7_Electron_Affinity_ev	5.302
PM7_Ionization_Energy_ev	11.822
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-8.562
PM7_Electronigativity_ev	8.562
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	11.24353435582822
OPENEYE_Name	(4~{S},5~{R})-2-[3-(4-fluorophenyl)-6-oxo-pyridazin-1-yl]-4-(4-methoxyphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-3-ium-5-carbonitrile
SMILES	C(#N)C1C([NH+]=C(N(C1=O)C)n2c(=O)ccc(n2)c3ccc(cc3)F)c4ccc(cc4)OC
Canonical_SMILES	N#C[C@H]1[C@H]([NH]=C(N(C1=O)C)n1nc(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/h3-12,18,21H,1-2H3/p+1/fC23H19FN5O3/h26H/q+1
InChI_3D	1S/C23H19FN5O3/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/h3-12,18,21,26H,1-2H3/t18-,21+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10s14;s11;s14;;;s16;s18d20;;;t1;s15d19;d16;s17s19s22;s18s19s26;d17;d18;s12s23;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s21;s22;s22;s22;s23;s23;s23;s25;/rC:-.5955,-1.6456,0;2.9755,-1.6636,0;1.6454,-2.7776,0;2.6218,4.5087,0;4.3568,4.5013,0;3.621,-2.4342,0;2.2908,-3.5482,0;2.6261,5.5139,0;4.3611,5.5065,0;1.991,-1.8392,0;3.4871,4.0075,0;3.2819,-3.3805,0;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;4.9089,-3.9744,0;-.9358,-2.5859,0;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;3.924,-4.1471,0;3.5,7.0179,0;3.1463,-1.1937,0;1.1528,-2.8633,0;2.1881,4.26,0;4.7883,4.2489,0;4.1132,-2.3464,0;2.118,-4.0174,0;2.1934,5.7645,0;4.7959,5.7534,0;-.4925,.0864,0;.5464,-.8809,0;4.7798,2.7514,0;4.7786,1.252,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;4.9953,-4.4668,0;4.8226,-3.4819,0;5.4014,-3.888,0;2.1675,-.2506,0;
Duplicates	CHEMBL5187847_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187847_t1.sdf