CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102618 (2762)

Formula C₂₁H₂₁FN₄O₃

MW 396.42

InChIKey ANJHIOPHDYRPPG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 2.7103

PSA 78.67

MR 115.487

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.89121

PM7_Total_Energy_ev -4958.30478

PM7_Electronic_Energy_ev -39321.7899

PM7_Dipole_Debye 9.45966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 391.5

PM7_COSMO_Volue_cubic_ang 449.51

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 3.1455447595218238

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

SMILES c1ccc(cc1)N2CCN(CC2)c3c(cc4c(n3)n(cc(c4=O)C(=O)O)CC)F

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCN(CC1)c1ccccc1)c(c2)F

InChI 1/C21H21FN4O3/c1-2-24-13-16(21(28)29)18(27)15-12-17(22)20(23-19(15)24)26-10-8-25(9-11-26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C21H21FN4O3/c1-2-24-13-16(21(28)29)18(27)15-12-17(22)20(23-19(15)24)26-10-8-25(9-11-26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,28,29)

AuxInfo 1/1/N:20,21,1,2,3,4,5,16,17,18,19,6,12,8,7,14,9,13,10,11,15,29,22,24,23,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:20,21,1,2,3,4,5,16,17,18,19,6,12,8,7,14,9,13,10,11,15,29,22,24,23,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s7;d12s13;s14;;;s16;s17;;s20;d10s11;s8s16s17;s10s12s21;s11s18s19;d13;d15;s15;s9;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s28;/rC:-5.2229,4.0037,0;-4.3598,4.5088,0;-5.2228,3.0037,0;-3.4878,4.0088,0;-4.3508,2.5037,0;.8707,-.4993,0;1.7371,0,0;-3.4789,3.0037,0;;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-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;-5.6566,4.2525,0;-4.362,5.0088,0;-5.6555,2.7531,0;-3.0562,4.2614,0;-4.3508,2.0037,0;.8712,-.9993,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;

Duplicates CHEMBL102618

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102618.sdf

Formula	C₂₁H₂₁FN₄O₃
MW	396.42
InChIKey	ANJHIOPHDYRPPG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	2.7103
PSA	78.67
MR	115.487
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.89121
PM7_Total_Energy_ev	-4958.30478
PM7_Electronic_Energy_ev	-39321.7899
PM7_Dipole_Debye	9.45966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	391.5
PM7_COSMO_Volue_cubic_ang	449.51
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	3.1455447595218238
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
SMILES	c1ccc(cc1)N2CCN(CC2)c3c(cc4c(n3)n(cc(c4=O)C(=O)O)CC)F
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCN(CC1)c1ccccc1)c(c2)F
InChI	1/C21H21FN4O3/c1-2-24-13-16(21(28)29)18(27)15-12-17(22)20(23-19(15)24)26-10-8-25(9-11-26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C21H21FN4O3/c1-2-24-13-16(21(28)29)18(27)15-12-17(22)20(23-19(15)24)26-10-8-25(9-11-26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,28,29)
AuxInfo	1/1/N:20,21,1,2,3,4,5,16,17,18,19,6,12,8,7,14,9,13,10,11,15,29,22,24,23,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:20,21,1,2,3,4,5,16,17,18,19,6,12,8,7,14,9,13,10,11,15,29,22,24,23,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s7;d12s13;s14;;;s16;s17;;s20;d10s11;s8s16s17;s10s12s21;s11s18s19;d13;d15;s15;s9;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s28;/rC:-5.2229,4.0037,0;-4.3598,4.5088,0;-5.2228,3.0037,0;-3.4878,4.0088,0;-4.3508,2.5037,0;.8707,-.4993,0;1.7371,0,0;-3.4789,3.0037,0;;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-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;-5.6566,4.2525,0;-4.362,5.0088,0;-5.6555,2.7531,0;-3.0562,4.2614,0;-4.3508,2.0037,0;.8712,-.9993,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;
Duplicates	CHEMBL102618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102618.sdf