CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103350_p0_t0 (3455)

Formula C₁₆H₁₉N₅O₅

MW 361.36

InChIKey RMVVPXBMEBRLII-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP 1.1921

PSA 128.33

MR 102.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.34866

PM7_Total_Energy_ev -4625.67698

PM7_Electronic_Energy_ev -36097.06189

PM7_Dipole_Debye 9.57673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 349.74

PM7_COSMO_Volue_cubic_ang 408.56

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -5.4945

PM7_Electronigativity_ev 5.4945

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 3.9676081285320017

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

SMILES c1c2c(nc(c1[N+](=O)[O-])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](=O)O

InChI 1/C16H19N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C16H20N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,17,20,18,19,21,23,24,26,22,25/E:(4,5)(6,7)(23,24)(25,26)/F:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,17,20,18,19,21,23,26,24,22,25/E:(4,5)(6,7)(25,26)/CRV:21.5/rA:45nCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s12s13s15;s3;s21;d7;d9;d21;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;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;-.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;-1.5128,-1.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-2.381,-.3785,0;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;5.6441,-.2694,0;

Duplicates CHEMBL103350_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t0.sdf

Formula	C₁₆H₁₉N₅O₅
MW	361.36
InChIKey	RMVVPXBMEBRLII-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	1.1921
PSA	128.33
MR	102.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.34866
PM7_Total_Energy_ev	-4625.67698
PM7_Electronic_Energy_ev	-36097.06189
PM7_Dipole_Debye	9.57673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	349.74
PM7_COSMO_Volue_cubic_ang	408.56
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-5.4945
PM7_Electronigativity_ev	5.4945
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	3.9676081285320017
OPENEYE_Name	1-ethyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1[N+](=O)[O-])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](=O)O
InChI	1/C16H19N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C16H20N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,17,20,18,19,21,23,24,26,22,25/E:(4,5)(6,7)(23,24)(25,26)/F:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,17,20,18,19,21,23,26,24,22,25/E:(4,5)(6,7)(25,26)/CRV:21.5/rA:45nCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s12s13s15;s3;s21;d7;d9;d21;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;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;-.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;-1.5128,-1.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-2.381,-.3785,0;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;5.6441,-.2694,0;
Duplicates	CHEMBL103350_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t0.sdf