CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104272_p7 (4426)

Formula C₂₀H₁₈F₂N₄O₃

MW 400.39

InChIKey WJPGDZAPXIQBQZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.3068

PSA 79.35

MR 110.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.97873

PM7_Total_Energy_ev -5257.18087

PM7_Electronic_Energy_ev -41840.58867

PM7_Dipole_Debye 39.775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.235

PM7_LUMO_Energy_ev -2.279

PM7_COSMO_Area_square_ang 362.9

PM7_COSMO_Volue_cubic_ang 452.59

PM7_Electron_Affinity_ev 2.279

PM7_Ionization_Energy_ev 7.235

PM7_Energy_Gap_ev 4.956

PM7_Global_Hardness_ev 2.478

PM7_Global_Softness_ev 0.4035512510088781

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.6195

PM7_Electrophilicity_ev 4.565990516545601

OPENEYE_Name 3-fluoro-9-(4-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-6-oxo-pyrido[1,2-a]pyrimidine-7-carboxylate

SMILES c1cc(ccc1c2cc(c(=O)n3c2nc(c(c3)F)N4CC[NH+](CC4)C)C(=O)[O-])F

Canonical_SMILES C[NH+]1CCN(CC1)c1nc2c(cc(c(=O)n2cc1F)C(=O)O)c1ccc(cc1)F

InChI 1/C20H18F2N4O3/c1-24-6-8-25(9-7-24)18-16(22)11-26-17(23-18)14(10-15(19(26)27)20(28)29)12-2-4-13(21)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,28,29)/f/h24H

InChI_3D 1S/C20H18F2N4O3/c1-24-6-8-25(9-7-24)18-16(22)11-26-17(23-18)14(10-15(19(26)27)20(28)29)12-2-4-13(21)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:20,1,2,3,4,18,19,16,17,7,8,5,6,9,10,11,12,13,14,15,28,29,21,24,23,22,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNN+OOO-FFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;d7;d8;d9;s11;s10;s10;;;s16;s17;;s12d13;s8s12s14;s13s16s17;s18s19s20;d14;d15;s15;s6;s11;s1;s2;s3;s4;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s24;/rC:-.0024,-3.0044,0;-1.7374,-3.0042,0;-.0025,-4.0096,0;-1.7375,-4.0094,0;-.8698,-2.5068,0;-.8701,-4.5172,0;.0013,-1.0057,0;-2.6056,.5056,0;-.8697,-1.5068,0;;-3.4735,-.0022,0;-1.7364,-1.0079,0;-3.4735,-1.0079,0;-.8723,.5045,0;.8659,.5002,0;-5.2042,-1.008,0;-4.3346,-2.5091,0;-6.0739,-1.5118,0;-5.2044,-3.0129,0;-7.063,-2.3426,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-4.3388,-1.5091,0;-6.0783,-2.5167,0;-.875,1.5045,0;1.7321,.0005,0;.8656,1.5002,0;-.8702,-5.5172,0;-4.341,.4953,0;.4303,-2.7538,0;-2.17,-2.7535,0;.4312,-4.2584,0;-2.1713,-4.2581,0;.4343,-1.2558,0;-2.6056,1.0056,0;-4.8826,-.6251,0;-5.5257,-.6251,0;-4.1625,-2.9786,0;-3.8425,-2.4207,0;-6.2447,-1.0418,0;-6.5665,-1.5974,0;-5.5237,-3.3976,0;-4.8817,-3.3948,0;-6.9759,-1.8502,0;-7.1501,-2.8349,0;-7.5553,-2.2555,0;-6.2477,-2.9871,0;

Duplicates CHEMBL104272_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p7.sdf

Formula	C₂₀H₁₈F₂N₄O₃
MW	400.39
InChIKey	WJPGDZAPXIQBQZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.3068
PSA	79.35
MR	110.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.97873
PM7_Total_Energy_ev	-5257.18087
PM7_Electronic_Energy_ev	-41840.58867
PM7_Dipole_Debye	39.775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.235
PM7_LUMO_Energy_ev	-2.279
PM7_COSMO_Area_square_ang	362.9
PM7_COSMO_Volue_cubic_ang	452.59
PM7_Electron_Affinity_ev	2.279
PM7_Ionization_Energy_ev	7.235
PM7_Energy_Gap_ev	4.956
PM7_Global_Hardness_ev	2.478
PM7_Global_Softness_ev	0.4035512510088781
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.6195
PM7_Electrophilicity_ev	4.565990516545601
OPENEYE_Name	3-fluoro-9-(4-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-6-oxo-pyrido[1,2-a]pyrimidine-7-carboxylate
SMILES	c1cc(ccc1c2cc(c(=O)n3c2nc(c(c3)F)N4CC[NH+](CC4)C)C(=O)[O-])F
Canonical_SMILES	C[NH+]1CCN(CC1)c1nc2c(cc(c(=O)n2cc1F)C(=O)O)c1ccc(cc1)F
InChI	1/C20H18F2N4O3/c1-24-6-8-25(9-7-24)18-16(22)11-26-17(23-18)14(10-15(19(26)27)20(28)29)12-2-4-13(21)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,28,29)/f/h24H
InChI_3D	1S/C20H18F2N4O3/c1-24-6-8-25(9-7-24)18-16(22)11-26-17(23-18)14(10-15(19(26)27)20(28)29)12-2-4-13(21)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:20,1,2,3,4,18,19,16,17,7,8,5,6,9,10,11,12,13,14,15,28,29,21,24,23,22,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNN+OOO-FFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;d7;d8;d9;s11;s10;s10;;;s16;s17;;s12d13;s8s12s14;s13s16s17;s18s19s20;d14;d15;s15;s6;s11;s1;s2;s3;s4;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s24;/rC:-.0024,-3.0044,0;-1.7374,-3.0042,0;-.0025,-4.0096,0;-1.7375,-4.0094,0;-.8698,-2.5068,0;-.8701,-4.5172,0;.0013,-1.0057,0;-2.6056,.5056,0;-.8697,-1.5068,0;;-3.4735,-.0022,0;-1.7364,-1.0079,0;-3.4735,-1.0079,0;-.8723,.5045,0;.8659,.5002,0;-5.2042,-1.008,0;-4.3346,-2.5091,0;-6.0739,-1.5118,0;-5.2044,-3.0129,0;-7.063,-2.3426,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-4.3388,-1.5091,0;-6.0783,-2.5167,0;-.875,1.5045,0;1.7321,.0005,0;.8656,1.5002,0;-.8702,-5.5172,0;-4.341,.4953,0;.4303,-2.7538,0;-2.17,-2.7535,0;.4312,-4.2584,0;-2.1713,-4.2581,0;.4343,-1.2558,0;-2.6056,1.0056,0;-4.8826,-.6251,0;-5.5257,-.6251,0;-4.1625,-2.9786,0;-3.8425,-2.4207,0;-6.2447,-1.0418,0;-6.5665,-1.5974,0;-5.5237,-3.3976,0;-4.8817,-3.3948,0;-6.9759,-1.8502,0;-7.1501,-2.8349,0;-7.5553,-2.2555,0;-6.2477,-2.9871,0;
Duplicates	CHEMBL104272_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p7.sdf