CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105156_p7 (5358)

Formula C₁₈H₂₃FN₄O₃

MW 362.4

InChIKey KFIUIAQYOYNCIK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

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 2.0028

PSA 79.87

MR 105.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.35098

PM7_Total_Energy_ev -4614.06876

PM7_Electronic_Energy_ev -35674.42566

PM7_Dipole_Debye 48.85938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.746

PM7_LUMO_Energy_ev -2.324

PM7_COSMO_Area_square_ang 374.43

PM7_COSMO_Volue_cubic_ang 428.42

PM7_Electron_Affinity_ev 2.324

PM7_Ionization_Energy_ev 6.746

PM7_Energy_Gap_ev 4.422

PM7_Global_Hardness_ev 2.211

PM7_Global_Softness_ev 0.4522840343735866

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -0.55275

PM7_Electrophilicity_ev 4.6508876074174585

OPENEYE_Name 1-ethyl-6-fluoro-4-oxo-7-(4-propylpiperazin-4-ium-1-yl)-1,8-naphthyridine-3-carboxylate

SMILES c1c2c(nc(c1F)N3CC[NH+](CC3)CCC)n(cc(c2=O)C(=O)[O-])CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](CC1)CCC)c(c2)F

InChI 1/C18H23FN4O3/c1-3-5-21-6-8-23(9-7-21)17-14(19)10-12-15(24)13(18(25)26)11-22(4-2)16(12)20-17/h10-11H,3-9H2,1-2H3,(H,25,26)/f/h21H

InChI_3D 1S/C18H23FN4O3/c1-3-5-21-6-8-23(9-7-21)17-14(19)10-12-15(24)13(18(25)26)11-22(4-2)16(12)20-17/h10-11H,3-9H2,1-2H3,(H,25,26)/p+1

AuxInfo 1/1/N:14,15,16,17,18,12,13,10,11,1,6,2,8,3,7,4,5,9,26,19,22,20,21,23,24,25/E:(6,7)(8,9)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;s15;s16;d4s5;s4s6s17;s5s10s11;s12s13s18;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.3012,1.837,0;2.6183,3.5125,0;-5.3172,2.0155,0;2.6154,2.5125,0;-4.3333,2.194,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-6.2119,1.3451,0;-6.3904,2.329,0;-6.7931,1.7478,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-5.4064,2.5075,0;-5.228,1.5235,0;3.1154,2.511,0;2.1154,2.514,0;-4.4225,2.6859,0;-4.244,1.702,0;-2.7829,2.9759,0;

Duplicates CHEMBL105156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105156_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105156_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105156_p7.sdf

Formula	C₁₈H₂₃FN₄O₃
MW	362.4
InChIKey	KFIUIAQYOYNCIK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
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	2.0028
PSA	79.87
MR	105.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.35098
PM7_Total_Energy_ev	-4614.06876
PM7_Electronic_Energy_ev	-35674.42566
PM7_Dipole_Debye	48.85938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.746
PM7_LUMO_Energy_ev	-2.324
PM7_COSMO_Area_square_ang	374.43
PM7_COSMO_Volue_cubic_ang	428.42
PM7_Electron_Affinity_ev	2.324
PM7_Ionization_Energy_ev	6.746
PM7_Energy_Gap_ev	4.422
PM7_Global_Hardness_ev	2.211
PM7_Global_Softness_ev	0.4522840343735866
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-0.55275
PM7_Electrophilicity_ev	4.6508876074174585
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-(4-propylpiperazin-4-ium-1-yl)-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1F)N3CC[NH+](CC3)CCC)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](CC1)CCC)c(c2)F
InChI	1/C18H23FN4O3/c1-3-5-21-6-8-23(9-7-21)17-14(19)10-12-15(24)13(18(25)26)11-22(4-2)16(12)20-17/h10-11H,3-9H2,1-2H3,(H,25,26)/f/h21H
InChI_3D	1S/C18H23FN4O3/c1-3-5-21-6-8-23(9-7-21)17-14(19)10-12-15(24)13(18(25)26)11-22(4-2)16(12)20-17/h10-11H,3-9H2,1-2H3,(H,25,26)/p+1
AuxInfo	1/1/N:14,15,16,17,18,12,13,10,11,1,6,2,8,3,7,4,5,9,26,19,22,20,21,23,24,25/E:(6,7)(8,9)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;s15;s16;d4s5;s4s6s17;s5s10s11;s12s13s18;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.3012,1.837,0;2.6183,3.5125,0;-5.3172,2.0155,0;2.6154,2.5125,0;-4.3333,2.194,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-6.2119,1.3451,0;-6.3904,2.329,0;-6.7931,1.7478,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-5.4064,2.5075,0;-5.228,1.5235,0;3.1154,2.511,0;2.1154,2.514,0;-4.4225,2.6859,0;-4.244,1.702,0;-2.7829,2.9759,0;
Duplicates	CHEMBL105156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105156_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105156_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105156_p7.sdf