CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104272_p0 (4425)

Formula C₂₀H₁₈F₂N₄O₃

MW 400.39

InChIKey WJPGDZAPXIQBQZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 0.03

logP 2.0926

PSA 78.15

MR 110.033

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.5014

PM7_Total_Energy_ev -5260.1157

PM7_Electronic_Energy_ev -40651.43159

PM7_Dipole_Debye 7.42526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 380.86

PM7_COSMO_Volue_cubic_ang 444.19

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.4136433315796397

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

SMILES c1cc(ccc1c2cc(c(=O)n3c2nc(c(c3)F)N4CCN(CC4)C)C(=O)O)F

Canonical_SMILES CN1CCN(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/h28H

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)

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:20,1,2,3,4,18,19,16,17,7,8,5,6,9,10,11,12,13,14,15,28,29,21,24,23,22,25,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.3346,-2.5091,0;-5.2042,-1.008,0;-5.2044,-3.0129,0;-6.0739,-1.5118,0;-6.9436,-3.0179,0;-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;-3.8425,-2.4207,0;-4.1625,-2.9786,0;-5.5257,-.6251,0;-4.8826,-.6251,0;-4.8817,-3.3948,0;-5.5237,-3.3976,0;-6.5665,-1.5974,0;-6.2447,-1.0418,0;-7.1942,-2.5853,0;-6.693,-3.4506,0;-7.3762,-3.2685,0;1.2986,1.7503,0;

Duplicates CHEMBL104272_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p0.sdf

Formula	C₂₀H₁₈F₂N₄O₃
MW	400.39
InChIKey	WJPGDZAPXIQBQZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	0.03
logP	2.0926
PSA	78.15
MR	110.033
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.5014
PM7_Total_Energy_ev	-5260.1157
PM7_Electronic_Energy_ev	-40651.43159
PM7_Dipole_Debye	7.42526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	380.86
PM7_COSMO_Volue_cubic_ang	444.19
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.4136433315796397
OPENEYE_Name	3-fluoro-9-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILES	c1cc(ccc1c2cc(c(=O)n3c2nc(c(c3)F)N4CCN(CC4)C)C(=O)O)F
Canonical_SMILES	CN1CCN(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/h28H
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)
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:20,1,2,3,4,18,19,16,17,7,8,5,6,9,10,11,12,13,14,15,28,29,21,24,23,22,25,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.3346,-2.5091,0;-5.2042,-1.008,0;-5.2044,-3.0129,0;-6.0739,-1.5118,0;-6.9436,-3.0179,0;-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;-3.8425,-2.4207,0;-4.1625,-2.9786,0;-5.5257,-.6251,0;-4.8826,-.6251,0;-4.8817,-3.3948,0;-5.5237,-3.3976,0;-6.5665,-1.5974,0;-6.2447,-1.0418,0;-7.1942,-2.5853,0;-6.693,-3.4506,0;-7.3762,-3.2685,0;1.2986,1.7503,0;
Duplicates	CHEMBL104272_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104272_p0.sdf