CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102709_p0 (2833)

Formula C₁₆H₂₀N₄O₃

MW 316.36

InChIKey VKZNRDPELSYJLL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

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 -1.8

logP 0.8693

PSA 78.67

MR 95.2913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.41539

PM7_Total_Energy_ev -3865.70047

PM7_Electronic_Energy_ev -29020.13729

PM7_Dipole_Debye 11.42857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 328.29

PM7_COSMO_Volue_cubic_ang 371.84

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.0981366017502774

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

SMILES c1cc(nc2c1c(=O)c(cn2CC)C(=O)O)N3CCN(CC3)C

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(cc2)N1CCN(CC1)C

InChI 1/C16H20N4O3/c1-3-19-10-12(16(22)23)14(21)11-4-5-13(17-15(11)19)20-8-6-18(2)7-9-20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C16H20N4O3/c1-3-19-10-12(16(22)23)14(21)11-4-5-13(17-15(11)19)20-8-6-18(2)7-9-20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:14,15,16,1,2,12,13,10,11,6,3,8,4,7,5,9,17,20,18,19,21,22,23/E:(6,7)(8,9)(22,23)/F:14,15,16,1,2,12,13,10,11,6,3,8,4,7,5,9,17,20,18,19,21,23,22/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s8;;;s10;s11;;;s14;d4s5;s5s6s16;s4s10s11;s12s13s15;d7;d9;s9;s1;s2;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s23;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;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;.8712,-.9993,0;-.4326,-.2506,0;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;-3.7276,2.57,0;-3.2301,3.4375,0;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;

Duplicates CHEMBL102709_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102709_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102709_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102709_p0.sdf

Formula	C₁₆H₂₀N₄O₃
MW	316.36
InChIKey	VKZNRDPELSYJLL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
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	-1.8
logP	0.8693
PSA	78.67
MR	95.2913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.41539
PM7_Total_Energy_ev	-3865.70047
PM7_Electronic_Energy_ev	-29020.13729
PM7_Dipole_Debye	11.42857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	328.29
PM7_COSMO_Volue_cubic_ang	371.84
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.0981366017502774
OPENEYE_Name	1-ethyl-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1cc(nc2c1c(=O)c(cn2CC)C(=O)O)N3CCN(CC3)C
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(cc2)N1CCN(CC1)C
InChI	1/C16H20N4O3/c1-3-19-10-12(16(22)23)14(21)11-4-5-13(17-15(11)19)20-8-6-18(2)7-9-20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C16H20N4O3/c1-3-19-10-12(16(22)23)14(21)11-4-5-13(17-15(11)19)20-8-6-18(2)7-9-20/h4-5,10H,3,6-9H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:14,15,16,1,2,12,13,10,11,6,3,8,4,7,5,9,17,20,18,19,21,22,23/E:(6,7)(8,9)(22,23)/F:14,15,16,1,2,12,13,10,11,6,3,8,4,7,5,9,17,20,18,19,21,23,22/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s3;d6s7;s8;;;s10;s11;;;s14;d4s5;s5s6s16;s4s10s11;s12s13s15;d7;d9;s9;s1;s2;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s23;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;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;.8712,-.9993,0;-.4326,-.2506,0;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;-3.7276,2.57,0;-3.2301,3.4375,0;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;
Duplicates	CHEMBL102709_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102709_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102709_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102709_p0.sdf