CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102776_p0 (2894)

Formula C₁₆H₂₁N₅O₃

MW 331.37

InChIKey IWZVZCRJUGDOLC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 1.0327

PSA 104.69

MR 99.6957

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.16249

PM7_Total_Energy_ev -4065.38854

PM7_Electronic_Energy_ev -31595.34231

PM7_Dipole_Debye 11.41986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 338.09

PM7_COSMO_Volue_cubic_ang 390.18

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.0971283436908945

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

SMILES c1c2c(nc(c1N)N3CCN(CC3)C)n(cc(c2=O)C(=O)O)CC

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

InChI 1/C16H21N5O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h8-9H,3-7,17H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C16H21N5O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h8-9H,3-7,17H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,21,17,20,18,19,22,23,24/E:(4,5)(6,7)(23,24)/F:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,21,17,20,18,19,22,24,23/E:(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s12s13s15;s3;d7;d9;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;s21;s24;/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;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;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;-1.5143,-.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;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;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;-1.5135,-1.3772,0;-1.9476,-.6279,0;5.6441,-.2694,0;

Duplicates CHEMBL102776_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p0.sdf

Formula	C₁₆H₂₁N₅O₃
MW	331.37
InChIKey	IWZVZCRJUGDOLC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	1.0327
PSA	104.69
MR	99.6957
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.16249
PM7_Total_Energy_ev	-4065.38854
PM7_Electronic_Energy_ev	-31595.34231
PM7_Dipole_Debye	11.41986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	338.09
PM7_COSMO_Volue_cubic_ang	390.18
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.0971283436908945
OPENEYE_Name	6-amino-1-ethyl-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1N)N3CCN(CC3)C)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCN(CC1)C)c(c2)N
InChI	1/C16H21N5O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h8-9H,3-7,17H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C16H21N5O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h8-9H,3-7,17H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,21,17,20,18,19,22,23,24/E:(4,5)(6,7)(23,24)/F:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,21,17,20,18,19,22,24,23/E:(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s12s13s15;s3;d7;d9;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;s21;s24;/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;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;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;-1.5143,-.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;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;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;-1.5135,-1.3772,0;-1.9476,-.6279,0;5.6441,-.2694,0;
Duplicates	CHEMBL102776_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p0.sdf