CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102563_p7 (2709)

Formula C₂₀H₁₇F₂N₃O₃

MW 385.37

InChIKey ARZDSVFJNIANND-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

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 0.26

logP 2.9847

PSA 79.15

MR 108.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.86347

PM7_Total_Energy_ev -5057.23213

PM7_Electronic_Energy_ev -38996.14071

PM7_Dipole_Debye 44.44106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.84

PM7_LUMO_Energy_ev -2.194

PM7_COSMO_Area_square_ang 357.67

PM7_COSMO_Volue_cubic_ang 422.58

PM7_Electron_Affinity_ev 2.194

PM7_Ionization_Energy_ev 6.84

PM7_Energy_Gap_ev 4.646

PM7_Global_Hardness_ev 2.323

PM7_Global_Softness_ev 0.4304778303917348

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.58075

PM7_Electrophilicity_ev 4.391581790787774

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

SMILES c1ccc(c(c1)n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4)F

Canonical_SMILES Fc1cc2c(cc1N1CC[NH2+]CC1)n(cc(c2=O)C(=O)O)c1ccccc1F

InChI 1/C20H17F2N3O3/c21-14-3-1-2-4-16(14)25-11-13(20(27)28)19(26)12-9-15(22)18(10-17(12)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/f/h23H

InChI_3D 1S/C20H17F2N3O3/c21-14-3-1-2-4-16(14)25-11-13(20(27)28)19(26)12-9-15(22)18(10-17(12)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/p+1

AuxInfo 1/1/N:2,1,4,3,17,18,19,20,5,6,13,7,15,11,12,8,9,10,14,16,27,28,21,23,22,24,25,26/E:(5,6)(7,8)(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s7;s6;d4s8;s5d10;;s7;d13s14;s15;;;s17;s18;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:1.7499,4.7651,0;2.6145,5.2676,0;1.7471,3.7651,0;3.485,4.7651,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;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;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;4.3571,3.26,0;-.8653,-.5013,0;1.3169,5.0151,0;2.6138,5.7676,0;1.3137,3.5157,0;3.9173,5.0164,0;.8712,-.9993,0;.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;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates CHEMBL102563_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102563_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102563_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102563_p7.sdf

Formula	C₂₀H₁₇F₂N₃O₃
MW	385.37
InChIKey	ARZDSVFJNIANND-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
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	0.26
logP	2.9847
PSA	79.15
MR	108.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.86347
PM7_Total_Energy_ev	-5057.23213
PM7_Electronic_Energy_ev	-38996.14071
PM7_Dipole_Debye	44.44106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.84
PM7_LUMO_Energy_ev	-2.194
PM7_COSMO_Area_square_ang	357.67
PM7_COSMO_Volue_cubic_ang	422.58
PM7_Electron_Affinity_ev	2.194
PM7_Ionization_Energy_ev	6.84
PM7_Energy_Gap_ev	4.646
PM7_Global_Hardness_ev	2.323
PM7_Global_Softness_ev	0.4304778303917348
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.58075
PM7_Electrophilicity_ev	4.391581790787774
OPENEYE_Name	6-fluoro-1-(2-fluorophenyl)-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILES	c1ccc(c(c1)n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4)F
Canonical_SMILES	Fc1cc2c(cc1N1CC[NH2+]CC1)n(cc(c2=O)C(=O)O)c1ccccc1F
InChI	1/C20H17F2N3O3/c21-14-3-1-2-4-16(14)25-11-13(20(27)28)19(26)12-9-15(22)18(10-17(12)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/f/h23H
InChI_3D	1S/C20H17F2N3O3/c21-14-3-1-2-4-16(14)25-11-13(20(27)28)19(26)12-9-15(22)18(10-17(12)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/p+1
AuxInfo	1/1/N:2,1,4,3,17,18,19,20,5,6,13,7,15,11,12,8,9,10,14,16,27,28,21,23,22,24,25,26/E:(5,6)(7,8)(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s7;s6;d4s8;s5d10;;s7;d13s14;s15;;;s17;s18;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:1.7499,4.7651,0;2.6145,5.2676,0;1.7471,3.7651,0;3.485,4.7651,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;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;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;4.3571,3.26,0;-.8653,-.5013,0;1.3169,5.0151,0;2.6138,5.7676,0;1.3137,3.5157,0;3.9173,5.0164,0;.8712,-.9993,0;.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;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	CHEMBL102563_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102563_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102563_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102563_p7.sdf