CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101673_p7 (1791)

Formula C₂₁H₁₉F₂N₃O₃

MW 399.4

InChIKey YSBYRJYUZXQXTR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 3.2931

PSA 79.15

MR 113.708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.70277

PM7_Total_Energy_ev -5207.39098

PM7_Electronic_Energy_ev -41209.86253

PM7_Dipole_Debye 44.30727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.809

PM7_LUMO_Energy_ev -2.162

PM7_COSMO_Area_square_ang 377.34

PM7_COSMO_Volue_cubic_ang 442.66

PM7_Electron_Affinity_ev 2.162

PM7_Ionization_Energy_ev 6.809

PM7_Energy_Gap_ev 4.647

PM7_Global_Hardness_ev 2.3235

PM7_Global_Softness_ev 0.43038519474930065

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.580875

PM7_Electrophilicity_ev 4.329612707122875

OPENEYE_Name 6-fluoro-1-(2-fluoro-4-methyl-phenyl)-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate

SMILES c1cc(c(cc1C)F)n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4

Canonical_SMILES Cc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F

InChI 1/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)/f/h24H

InChI_3D 1S/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:21,1,2,17,18,19,20,4,3,5,13,7,6,15,12,11,8,9,10,14,16,29,28,22,24,23,25,26,27/E:(4,5)(6,7)(28,29)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;d5s6;s5;s3d10;s4d8;;s6;d13s14;s15;;;s17;s18;s7;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:1.7499,4.7651,0;1.7471,3.7651,0;.8707,-.4993,0;3.485,4.7651,0;.8707,1.5185,0;1.7371,0,0;2.6145,5.2676,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.613,6.2676,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;4.3571,3.26,0;1.3169,5.0151,0;1.3137,3.5157,0;.8712,-.9993,0;3.9173,5.0164,0;.8707,2.0185,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.113,6.2669,0;3.113,6.2684,0;2.6123,6.7676,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates CHEMBL101673_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p7.sdf

Formula	C₂₁H₁₉F₂N₃O₃
MW	399.4
InChIKey	YSBYRJYUZXQXTR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	3.2931
PSA	79.15
MR	113.708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.70277
PM7_Total_Energy_ev	-5207.39098
PM7_Electronic_Energy_ev	-41209.86253
PM7_Dipole_Debye	44.30727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.809
PM7_LUMO_Energy_ev	-2.162
PM7_COSMO_Area_square_ang	377.34
PM7_COSMO_Volue_cubic_ang	442.66
PM7_Electron_Affinity_ev	2.162
PM7_Ionization_Energy_ev	6.809
PM7_Energy_Gap_ev	4.647
PM7_Global_Hardness_ev	2.3235
PM7_Global_Softness_ev	0.43038519474930065
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.580875
PM7_Electrophilicity_ev	4.329612707122875
OPENEYE_Name	6-fluoro-1-(2-fluoro-4-methyl-phenyl)-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILES	c1cc(c(cc1C)F)n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4
Canonical_SMILES	Cc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F
InChI	1/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)/f/h24H
InChI_3D	1S/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:21,1,2,17,18,19,20,4,3,5,13,7,6,15,12,11,8,9,10,14,16,29,28,22,24,23,25,26,27/E:(4,5)(6,7)(28,29)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;d5s6;s5;s3d10;s4d8;;s6;d13s14;s15;;;s17;s18;s7;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:1.7499,4.7651,0;1.7471,3.7651,0;.8707,-.4993,0;3.485,4.7651,0;.8707,1.5185,0;1.7371,0,0;2.6145,5.2676,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.613,6.2676,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;4.3571,3.26,0;1.3169,5.0151,0;1.3137,3.5157,0;.8712,-.9993,0;3.9173,5.0164,0;.8707,2.0185,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.113,6.2669,0;3.113,6.2684,0;2.6123,6.7676,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	CHEMBL101673_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p7.sdf