CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102462_p0 (2607)

Formula C₁₉H₂₅FN₄O₃

MW 376.43

InChIKey CZMDVKOZRVWZEU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

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 -0.28

logP 2.1787

PSA 78.67

MR 109.67

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.24425

PM7_Total_Energy_ev -4767.36348

PM7_Electronic_Energy_ev -37815.59148

PM7_Dipole_Debye 11.07162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 388.94

PM7_COSMO_Volue_cubic_ang 444.72

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.2900539894286434

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

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

Canonical_SMILES CCCCN1CCN(CC1)c1nc2n(CC)cc(c(=O)c2cc1F)C(=O)O

InChI 1/C19H25FN4O3/c1-3-5-6-22-7-9-24(10-8-22)18-15(20)11-13-16(25)14(19(26)27)12-23(4-2)17(13)21-18/h11-12H,3-10H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C19H25FN4O3/c1-3-5-6-22-7-9-24(10-8-22)18-15(20)11-13-16(25)14(19(26)27)12-23(4-2)17(13)21-18/h11-12H,3-10H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:14,15,16,18,17,19,12,13,10,11,1,6,2,8,3,7,4,5,9,27,20,23,21,22,24,25,26/E:(7,8)(9,10)(26,27)/F:14,15,16,18,17,19,12,13,10,11,1,6,2,8,3,7,4,5,9,27,20,23,21,22,24,26,25/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;s16;s15;s17;d4s5;s4s6s18;s5s10s11;s12s13s19;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;s19;s19;s26;/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;-6.0814,4.496,0;2.6183,3.5125,0;-5.2139,3.9986,0;-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;-6.3301,4.0623,0;-5.8326,4.9298,0;-6.5151,4.7447,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-5.4626,3.5648,0;-4.9651,4.4323,0;-4.5951,3.0674,0;-4.0976,3.9349,0;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 CHEMBL102462_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p0.sdf

Formula	C₁₉H₂₅FN₄O₃
MW	376.43
InChIKey	CZMDVKOZRVWZEU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
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	-0.28
logP	2.1787
PSA	78.67
MR	109.67
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.24425
PM7_Total_Energy_ev	-4767.36348
PM7_Electronic_Energy_ev	-37815.59148
PM7_Dipole_Debye	11.07162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	388.94
PM7_COSMO_Volue_cubic_ang	444.72
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.2900539894286434
OPENEYE_Name	7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCN(CC3)CCCC)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCCCN1CCN(CC1)c1nc2n(CC)cc(c(=O)c2cc1F)C(=O)O
InChI	1/C19H25FN4O3/c1-3-5-6-22-7-9-24(10-8-22)18-15(20)11-13-16(25)14(19(26)27)12-23(4-2)17(13)21-18/h11-12H,3-10H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C19H25FN4O3/c1-3-5-6-22-7-9-24(10-8-22)18-15(20)11-13-16(25)14(19(26)27)12-23(4-2)17(13)21-18/h11-12H,3-10H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:14,15,16,18,17,19,12,13,10,11,1,6,2,8,3,7,4,5,9,27,20,23,21,22,24,25,26/E:(7,8)(9,10)(26,27)/F:14,15,16,18,17,19,12,13,10,11,1,6,2,8,3,7,4,5,9,27,20,23,21,22,24,26,25/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;s16;s15;s17;d4s5;s4s6s18;s5s10s11;s12s13s19;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;s19;s19;s26;/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;-6.0814,4.496,0;2.6183,3.5125,0;-5.2139,3.9986,0;-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;-6.3301,4.0623,0;-5.8326,4.9298,0;-6.5151,4.7447,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-5.4626,3.5648,0;-4.9651,4.4323,0;-4.5951,3.0674,0;-4.0976,3.9349,0;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	CHEMBL102462_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p0.sdf