CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102462_p7 (2608)

Formula C₁₉H₂₅FN₄O₃

MW 376.43

InChIKey CZMDVKOZRVWZEU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

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 0.09

logP 2.3929

PSA 79.87

MR 110.633

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.98534

PM7_Total_Energy_ev -4764.03975

PM7_Electronic_Energy_ev -37907.98462

PM7_Dipole_Debye 48.87546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.74

PM7_LUMO_Energy_ev -2.265

PM7_COSMO_Area_square_ang 390.97

PM7_COSMO_Volue_cubic_ang 449.92

PM7_Electron_Affinity_ev 2.265

PM7_Ionization_Energy_ev 6.74

PM7_Energy_Gap_ev 4.475

PM7_Global_Hardness_ev 2.2375

PM7_Global_Softness_ev 0.44692737430167595

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -0.559375

PM7_Electrophilicity_ev 4.530168994413408

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

SMILES c1c2c(nc(c1F)N3CC[NH+](CC3)CCCC)n(cc(c2=O)C(=O)[O-])CC

Canonical_SMILES CCCC[NH+]1CCN(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/h22H

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)/p+1

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:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-7.2851,1.6586,0;2.6183,3.5125,0;-6.3012,1.837,0;-5.3172,2.0155,0;2.6154,2.5125,0;-4.3333,2.194,0;.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;-7.1959,1.1666,0;-7.3743,2.1506,0;-7.7771,1.5694,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-6.3904,2.329,0;-6.2119,1.3451,0;-5.4064,2.5075,0;-5.228,1.5235,0;3.1154,2.511,0;2.1154,2.514,0;-4.4225,2.6859,0;-4.244,1.702,0;-2.7829,2.9759,0;

Duplicates CHEMBL102462_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p7.sdf

Formula	C₁₉H₂₅FN₄O₃
MW	376.43
InChIKey	CZMDVKOZRVWZEU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
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	0.09
logP	2.3929
PSA	79.87
MR	110.633
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.98534
PM7_Total_Energy_ev	-4764.03975
PM7_Electronic_Energy_ev	-37907.98462
PM7_Dipole_Debye	48.87546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.74
PM7_LUMO_Energy_ev	-2.265
PM7_COSMO_Area_square_ang	390.97
PM7_COSMO_Volue_cubic_ang	449.92
PM7_Electron_Affinity_ev	2.265
PM7_Ionization_Energy_ev	6.74
PM7_Energy_Gap_ev	4.475
PM7_Global_Hardness_ev	2.2375
PM7_Global_Softness_ev	0.44692737430167595
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-0.559375
PM7_Electrophilicity_ev	4.530168994413408
OPENEYE_Name	7-(4-butylpiperazin-4-ium-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1F)N3CC[NH+](CC3)CCCC)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCCC[NH+]1CCN(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/h22H
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)/p+1
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:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-7.2851,1.6586,0;2.6183,3.5125,0;-6.3012,1.837,0;-5.3172,2.0155,0;2.6154,2.5125,0;-4.3333,2.194,0;.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;-7.1959,1.1666,0;-7.3743,2.1506,0;-7.7771,1.5694,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-6.3904,2.329,0;-6.2119,1.3451,0;-5.4064,2.5075,0;-5.228,1.5235,0;3.1154,2.511,0;2.1154,2.514,0;-4.4225,2.6859,0;-4.244,1.702,0;-2.7829,2.9759,0;
Duplicates	CHEMBL102462_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102462_p7.sdf