CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103668_p0 (3774)

Formula C₁₇H₂₁FN₄O₃

MW 348.38

InChIKey RVBJURNLEDDIAW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 -1.26

logP 1.3985

PSA 78.67

MR 100.056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.73367

PM7_Total_Energy_ev -4467.48434

PM7_Electronic_Energy_ev -33755.50524

PM7_Dipole_Debye 11.08825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 351.51

PM7_COSMO_Volue_cubic_ang 400.6

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.293864553223577

OPENEYE_Name 1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N3CCN(CC3)CC)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCN1CCN(CC1)c1nc2n(CC)cc(c(=O)c2cc1F)C(=O)O

InChI 1/C17H21FN4O3/c1-3-20-5-7-22(8-6-20)16-13(18)9-11-14(23)12(17(24)25)10-21(4-2)15(11)19-16/h9-10H,3-8H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C17H21FN4O3/c1-3-20-5-7-22(8-6-20)16-13(18)9-11-14(23)12(17(24)25)10-21(4-2)15(11)19-16/h9-10H,3-8H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:15,14,17,16,12,13,10,11,1,6,2,8,3,7,4,5,9,25,18,21,19,20,22,23,24/E:(5,6)(7,8)(24,25)/F:15,14,17,16,12,13,10,11,1,6,2,8,3,7,4,5,9,25,18,21,19,20,22,24,23/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;s15;d4s5;s4s6s16;s5s10s11;s12s13s17;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s24;/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;2.6183,3.5125,0;-4.3464,3.5011,0;2.6154,2.5125,0;-3.4789,3.0037,0;.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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.5951,3.0674,0;-4.0976,3.9349,0;-4.7801,3.7499,0;3.1154,2.511,0;2.1154,2.514,0;-3.2301,3.4375,0;-3.7276,2.57,0;5.6441,-.2694,0;

Duplicates CHEMBL103668_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103668_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103668_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103668_p0.sdf

Formula	C₁₇H₂₁FN₄O₃
MW	348.38
InChIKey	RVBJURNLEDDIAW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	-1.26
logP	1.3985
PSA	78.67
MR	100.056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.73367
PM7_Total_Energy_ev	-4467.48434
PM7_Electronic_Energy_ev	-33755.50524
PM7_Dipole_Debye	11.08825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	351.51
PM7_COSMO_Volue_cubic_ang	400.6
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.293864553223577
OPENEYE_Name	1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCN(CC3)CC)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCN1CCN(CC1)c1nc2n(CC)cc(c(=O)c2cc1F)C(=O)O
InChI	1/C17H21FN4O3/c1-3-20-5-7-22(8-6-20)16-13(18)9-11-14(23)12(17(24)25)10-21(4-2)15(11)19-16/h9-10H,3-8H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C17H21FN4O3/c1-3-20-5-7-22(8-6-20)16-13(18)9-11-14(23)12(17(24)25)10-21(4-2)15(11)19-16/h9-10H,3-8H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:15,14,17,16,12,13,10,11,1,6,2,8,3,7,4,5,9,25,18,21,19,20,22,23,24/E:(5,6)(7,8)(24,25)/F:15,14,17,16,12,13,10,11,1,6,2,8,3,7,4,5,9,25,18,21,19,20,22,24,23/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;s15;d4s5;s4s6s16;s5s10s11;s12s13s17;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s24;/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;2.6183,3.5125,0;-4.3464,3.5011,0;2.6154,2.5125,0;-3.4789,3.0037,0;.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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.5951,3.0674,0;-4.0976,3.9349,0;-4.7801,3.7499,0;3.1154,2.511,0;2.1154,2.514,0;-3.2301,3.4375,0;-3.7276,2.57,0;5.6441,-.2694,0;
Duplicates	CHEMBL103668_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103668_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103668_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103668_p0.sdf