CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102617_p0 (2760)

Formula C₂₂H₂₃FN₄O₃

MW 410.45

InChIKey IGHQOPGUHYXGKR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

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 0.03

logP 2.5788

PSA 78.67

MR 119.736

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.77427

PM7_Total_Energy_ev -5108.1584

PM7_Electronic_Energy_ev -41396.51561

PM7_Dipole_Debye 10.76107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 410.76

PM7_COSMO_Volue_cubic_ang 475.13

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.3101817611640745

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

SMILES c1ccc(cc1)CN2CCN(CC2)c3c(cc4c(n3)n(cc(c4=O)C(=O)O)CC)F

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCN(CC1)Cc1ccccc1)c(c2)F

InChI 1/C22H23FN4O3/c1-2-26-14-17(22(29)30)19(28)16-12-18(23)21(24-20(16)26)27-10-8-25(9-11-27)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C22H23FN4O3/c1-2-26-14-17(22(29)30)19(28)16-12-18(23)21(24-20(16)26)27-10-8-25(9-11-27)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,29,30)

AuxInfo 1/1/N:20,22,1,2,3,4,5,18,19,16,17,6,21,12,8,7,14,9,13,10,11,15,30,23,26,24,25,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:20,22,1,2,3,4,5,18,19,16,17,6,21,12,8,7,14,9,13,10,11,15,30,23,26,24,25,27,29,28/E:(4,5)(6,7)(8,9)(10,11)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s7;d12s13;s14;;;s16;s17;;s8;s20;d10s11;s10s12s22;s11s16s17;s18s19s21;d13;d15;s15;s9;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;/rC:-6.0904,4.5012,0;-5.2273,5.0063,0;-6.0903,3.5011,0;-4.3553,4.5062,0;-5.2183,3.0011,0;.8707,-.4993,0;1.7371,0,0;-4.3464,3.5011,0;;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;-3.4789,3.0037,0;2.6154,2.5125,0;.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;-6.5241,4.7499,0;-5.2295,5.5063,0;-6.523,3.2505,0;-3.9237,4.7588,0;-5.2183,2.5011,0;.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;-3.2301,3.4375,0;-3.7276,2.57,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;

Duplicates CHEMBL102617_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p0.sdf

Formula	C₂₂H₂₃FN₄O₃
MW	410.45
InChIKey	IGHQOPGUHYXGKR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
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	0.03
logP	2.5788
PSA	78.67
MR	119.736
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.77427
PM7_Total_Energy_ev	-5108.1584
PM7_Electronic_Energy_ev	-41396.51561
PM7_Dipole_Debye	10.76107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	410.76
PM7_COSMO_Volue_cubic_ang	475.13
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.3101817611640745
OPENEYE_Name	7-(4-benzylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1ccc(cc1)CN2CCN(CC2)c3c(cc4c(n3)n(cc(c4=O)C(=O)O)CC)F
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCN(CC1)Cc1ccccc1)c(c2)F
InChI	1/C22H23FN4O3/c1-2-26-14-17(22(29)30)19(28)16-12-18(23)21(24-20(16)26)27-10-8-25(9-11-27)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C22H23FN4O3/c1-2-26-14-17(22(29)30)19(28)16-12-18(23)21(24-20(16)26)27-10-8-25(9-11-27)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,29,30)
AuxInfo	1/1/N:20,22,1,2,3,4,5,18,19,16,17,6,21,12,8,7,14,9,13,10,11,15,30,23,26,24,25,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:20,22,1,2,3,4,5,18,19,16,17,6,21,12,8,7,14,9,13,10,11,15,30,23,26,24,25,27,29,28/E:(4,5)(6,7)(8,9)(10,11)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s7;d12s13;s14;;;s16;s17;;s8;s20;d10s11;s10s12s22;s11s16s17;s18s19s21;d13;d15;s15;s9;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;/rC:-6.0904,4.5012,0;-5.2273,5.0063,0;-6.0903,3.5011,0;-4.3553,4.5062,0;-5.2183,3.0011,0;.8707,-.4993,0;1.7371,0,0;-4.3464,3.5011,0;;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;-3.4789,3.0037,0;2.6154,2.5125,0;.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;-6.5241,4.7499,0;-5.2295,5.5063,0;-6.523,3.2505,0;-3.9237,4.7588,0;-5.2183,2.5011,0;.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;-3.2301,3.4375,0;-3.7276,2.57,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;
Duplicates	CHEMBL102617_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p0.sdf