CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197018_t0 (2539870)

Formula C₁₆H₈N₂O₃

MW 276.25

InChIKey PWXUCGQEHIWMFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.769

PSA 79.62

MR 77.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.70464

PM7_Total_Energy_ev -3327.38695

PM7_Electronic_Energy_ev -21689.92418

PM7_Dipole_Debye 9.49436

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -2.391

PM7_COSMO_Area_square_ang 268.69

PM7_COSMO_Volue_cubic_ang 297.96

PM7_Electron_Affinity_ev 2.391

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -5.973

PM7_Electronigativity_ev 5.973

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 4.980001256281407

OPENEYE_Name 5-nitro-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

SMILES c1cc2ccnc3c2c(c1)-c4ccc(cc4C3=O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)C(=O)c1c3c2cccc3ccn1

InChI 1/C16H8N2O3/c19-16-13-8-10(18(20)21)4-5-11(13)12-3-1-2-9-6-7-17-15(16)14(9)12/h1-8H

InChI_3D 1S/C16H9N2O3/c19-16-13-8-10(18(20)21)4-5-11(13)12-3-1-2-9-6-7-17-15(16)14(9)12/h1-8H,(H,20,21)

AuxInfo 1/0/N:1,2,3,5,4,6,8,7,9,14,12,11,13,10,15,16,17,18,20,19,21/E:(20,21)/CRV:18.5/rA:29nCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s4s11;s7d12;s5d7;s10;s13s15;s8d15;s14;s18;d16;d18;s1;s2;s3;s4;s5;s6;s7;s8;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;;3.4985,.0102,0;2.6248,-.4979,0;4.3788,-.4915,0;-.8664,-.4993,0;-.8672,-1.4993,0;2.6275,-1.4979,0;-1.7321,.0014,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;

Duplicates CHEMBL5197018_t0;CHEMBL5197018_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197018_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197018_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197018_t0.sdf

Formula	C₁₆H₈N₂O₃
MW	276.25
InChIKey	PWXUCGQEHIWMFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.769
PSA	79.62
MR	77.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.70464
PM7_Total_Energy_ev	-3327.38695
PM7_Electronic_Energy_ev	-21689.92418
PM7_Dipole_Debye	9.49436
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-2.391
PM7_COSMO_Area_square_ang	268.69
PM7_COSMO_Volue_cubic_ang	297.96
PM7_Electron_Affinity_ev	2.391
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-5.973
PM7_Electronigativity_ev	5.973
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	4.980001256281407
OPENEYE_Name	5-nitro-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES	c1cc2ccnc3c2c(c1)-c4ccc(cc4C3=O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)C(=O)c1c3c2cccc3ccn1
InChI	1/C16H8N2O3/c19-16-13-8-10(18(20)21)4-5-11(13)12-3-1-2-9-6-7-17-15(16)14(9)12/h1-8H
InChI_3D	1S/C16H9N2O3/c19-16-13-8-10(18(20)21)4-5-11(13)12-3-1-2-9-6-7-17-15(16)14(9)12/h1-8H,(H,20,21)
AuxInfo	1/0/N:1,2,3,5,4,6,8,7,9,14,12,11,13,10,15,16,17,18,20,19,21/E:(20,21)/CRV:18.5/rA:29nCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s4s11;s7d12;s5d7;s10;s13s15;s8d15;s14;s18;d16;d18;s1;s2;s3;s4;s5;s6;s7;s8;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;;3.4985,.0102,0;2.6248,-.4979,0;4.3788,-.4915,0;-.8664,-.4993,0;-.8672,-1.4993,0;2.6275,-1.4979,0;-1.7321,.0014,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;
Duplicates	CHEMBL5197018_t0;CHEMBL5197018_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197018_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197018_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197018_t0.sdf