CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102617_p7 (2761)

Formula C₂₂H₂₃FN₄O₃

MW 410.45

InChIKey IGHQOPGUHYXGKR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

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 2.793

PSA 79.87

MR 120.699

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.17104

PM7_Total_Energy_ev -5104.81838

PM7_Electronic_Energy_ev -41514.14792

PM7_Dipole_Debye 49.57549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.716

PM7_LUMO_Energy_ev -2.611

PM7_COSMO_Area_square_ang 413.36

PM7_COSMO_Volue_cubic_ang 481.5

PM7_Electron_Affinity_ev 2.611

PM7_Ionization_Energy_ev 6.716

PM7_Energy_Gap_ev 4.105

PM7_Global_Hardness_ev 2.0525

PM7_Global_Softness_ev 0.48721071863581

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.513125

PM7_Electrophilicity_ev 5.2979859317905

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)c3c(cc4c(n3)n(cc(c4=O)C(=O)[O-])CC)F

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](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/h25H

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)/p+1

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:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-7.2953,1.6567,0;-6.9606,2.5991,0;-6.651,.8919,0;-5.9716,2.7785,0;-5.6619,1.0713,0;.8707,-.4993,0;1.7371,0,0;-5.3172,2.0155,0;;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;-4.3333,2.194,0;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;-7.7873,1.5675,0;-7.2845,2.9801,0;-6.8204,.4215,0;-5.8043,3.2497,0;-5.3398,.6889,0;.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;-4.4225,2.6859,0;-4.244,1.702,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;

Duplicates CHEMBL102617_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p7.sdf

Formula	C₂₂H₂₃FN₄O₃
MW	410.45
InChIKey	IGHQOPGUHYXGKR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
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	2.793
PSA	79.87
MR	120.699
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.17104
PM7_Total_Energy_ev	-5104.81838
PM7_Electronic_Energy_ev	-41514.14792
PM7_Dipole_Debye	49.57549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.716
PM7_LUMO_Energy_ev	-2.611
PM7_COSMO_Area_square_ang	413.36
PM7_COSMO_Volue_cubic_ang	481.5
PM7_Electron_Affinity_ev	2.611
PM7_Ionization_Energy_ev	6.716
PM7_Energy_Gap_ev	4.105
PM7_Global_Hardness_ev	2.0525
PM7_Global_Softness_ev	0.48721071863581
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.513125
PM7_Electrophilicity_ev	5.2979859317905
OPENEYE_Name	7-(4-benzylpiperazin-4-ium-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)c3c(cc4c(n3)n(cc(c4=O)C(=O)[O-])CC)F
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](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/h25H
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)/p+1
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:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-7.2953,1.6567,0;-6.9606,2.5991,0;-6.651,.8919,0;-5.9716,2.7785,0;-5.6619,1.0713,0;.8707,-.4993,0;1.7371,0,0;-5.3172,2.0155,0;;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;-4.3333,2.194,0;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;-7.7873,1.5675,0;-7.2845,2.9801,0;-6.8204,.4215,0;-5.8043,3.2497,0;-5.3398,.6889,0;.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;-4.4225,2.6859,0;-4.244,1.702,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;
Duplicates	CHEMBL102617_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102617_p7.sdf