CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105635_p0 (5841)

Formula C₂₀H₁₇F₃N₄O₃

MW 418.38

InChIKey GWNOHDDKDFIPMG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

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 0.16

logP 2.2317

PSA 78.15

MR 109.991

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.10659

PM7_Total_Energy_ev -5712.26062

PM7_Electronic_Energy_ev -43835.84579

PM7_Dipole_Debye 8.2193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 385.02

PM7_COSMO_Volue_cubic_ang 452.48

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.438334728033473

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

SMILES c1cc(cc(c1c2cc(c(=O)n3c2nc(c(c3)F)N4CCN(CC4)C)C(=O)O)F)F

Canonical_SMILES CN1CCN(CC1)c1nc2c(cc(c(=O)n2cc1F)C(=O)O)c1ccc(cc1F)F

InChI 1/C20H17F3N4O3/c1-25-4-6-26(7-5-25)18-16(23)10-27-17(24-18)13(9-14(19(27)28)20(29)30)12-3-2-11(21)8-15(12)22/h2-3,8-10H,4-7H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C20H17F3N4O3/c1-25-4-6-26(7-5-25)18-16(23)10-27-17(24-18)13(9-14(19(27)28)20(29)30)12-3-2-11(21)8-15(12)22/h2-3,8-10H,4-7H2,1H3,(H,29,30)

AuxInfo 1/1/N:20,2,1,18,19,16,17,3,7,8,5,4,9,10,6,11,12,13,14,15,28,29,30,21,24,23,22,25,26,27/E:(4,5)(6,7)(29,30)/F:20,2,1,18,19,16,17,3,7,8,5,4,9,10,6,11,12,13,14,15,28,29,30,21,24,23,22,25,27,26/E:(4,5)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4s7;d7;d8;d9;s11;s10;s10;;;s16;s17;;s12d13;s8s12s14;s13s16s17;s18s19s20;d14;d15;s15;s5;s6;s11;s1;s2;s3;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s27;/rC:-1.7419,-3.0067,0;-1.7421,-4.0068,0;-.0069,-4.012,0;-.8698,-2.5068,0;-.879,-4.5119,0;.0021,-3.0069,0;.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;-.8835,-5.5119,0;.8696,-2.5096,0;-4.341,.4953,0;-2.1745,-2.756,0;-2.1758,-4.2554,0;.4246,-4.2646,0;.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 CHEMBL105635_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105635_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105635_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105635_p0.sdf

Formula	C₂₀H₁₇F₃N₄O₃
MW	418.38
InChIKey	GWNOHDDKDFIPMG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
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	0.16
logP	2.2317
PSA	78.15
MR	109.991
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.10659
PM7_Total_Energy_ev	-5712.26062
PM7_Electronic_Energy_ev	-43835.84579
PM7_Dipole_Debye	8.2193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	385.02
PM7_COSMO_Volue_cubic_ang	452.48
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.438334728033473
OPENEYE_Name	9-(2,4-difluorophenyl)-3-fluoro-2-(4-methylpiperazin-1-yl)-6-oxo-pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILES	c1cc(cc(c1c2cc(c(=O)n3c2nc(c(c3)F)N4CCN(CC4)C)C(=O)O)F)F
Canonical_SMILES	CN1CCN(CC1)c1nc2c(cc(c(=O)n2cc1F)C(=O)O)c1ccc(cc1F)F
InChI	1/C20H17F3N4O3/c1-25-4-6-26(7-5-25)18-16(23)10-27-17(24-18)13(9-14(19(27)28)20(29)30)12-3-2-11(21)8-15(12)22/h2-3,8-10H,4-7H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C20H17F3N4O3/c1-25-4-6-26(7-5-25)18-16(23)10-27-17(24-18)13(9-14(19(27)28)20(29)30)12-3-2-11(21)8-15(12)22/h2-3,8-10H,4-7H2,1H3,(H,29,30)
AuxInfo	1/1/N:20,2,1,18,19,16,17,3,7,8,5,4,9,10,6,11,12,13,14,15,28,29,30,21,24,23,22,25,26,27/E:(4,5)(6,7)(29,30)/F:20,2,1,18,19,16,17,3,7,8,5,4,9,10,6,11,12,13,14,15,28,29,30,21,24,23,22,25,27,26/E:(4,5)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4s7;d7;d8;d9;s11;s10;s10;;;s16;s17;;s12d13;s8s12s14;s13s16s17;s18s19s20;d14;d15;s15;s5;s6;s11;s1;s2;s3;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s27;/rC:-1.7419,-3.0067,0;-1.7421,-4.0068,0;-.0069,-4.012,0;-.8698,-2.5068,0;-.879,-4.5119,0;.0021,-3.0069,0;.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;-.8835,-5.5119,0;.8696,-2.5096,0;-4.341,.4953,0;-2.1745,-2.756,0;-2.1758,-4.2554,0;.4246,-4.2646,0;.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	CHEMBL105635_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105635_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105635_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105635_p0.sdf