CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189439_t0 (2531511)

Formula C₁₆H₇N₃O₅

MW 321.25

InChIKey KBNGTXUTMQNQBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 4.0918

PSA 129.28

MR 85.0945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.05414

PM7_Total_Energy_ev -4087.51072

PM7_Electronic_Energy_ev -27331.02258

PM7_Dipole_Debye 4.86726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -2.987

PM7_COSMO_Area_square_ang 294.63

PM7_COSMO_Volue_cubic_ang 328.9

PM7_Electron_Affinity_ev 2.987

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -6.545

PM7_Electronigativity_ev 6.545

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 6.01981801573918

OPENEYE_Name 5,14-dinitro-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

SMILES c1cc(c2ccnc3c2c1-c4ccc(cc4C3=O)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)C(=O)c1c3c2ccc(c3ccn1)[N](=O)O

InChI 1/C16H7N3O5/c20-16-12-7-8(18(21)22)1-2-9(12)10-3-4-13(19(23)24)11-5-6-17-15(16)14(10)11/h1-7H

InChI_3D 1S/C16H9N3O5/c20-16-12-7-8(18(21)22)1-2-9(12)10-3-4-13(19(23)24)11-5-6-17-15(16)14(10)11/h1-7H,(H,21,22)(H,23,24)

AuxInfo 1/0/N:4,2,1,3,5,7,6,13,11,10,8,12,14,9,15,16,17,18,19,22,20,23,21,24/E:(21,22)(23,24)/CRV:18.5,19.5/rA:31nCCCCCCCCCCCCCCCCNN+N+O-O-OOOHHHHHHH/rB:;d1;d2;;;d5;s5;s8;s1d9;s2s10;s6d11;s4d6;s3d8;s9;s12s15;s7d15;s13;s14;s18;s19;d16;d18;d19;s1;s2;s3;s4;s5;s6;s7;/rC:2.604,2.5267,0;.8727,1.5179,0;3.473,3.0368,0;.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;;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;4.3788,-.4915,0;-.8664,-.4993,0;5.2106,3.0485,0;-.8672,-1.4993,0;5.2029,4.0485,0;2.6275,-1.4979,0;-1.7321,.0014,0;6.0804,2.5552,0;2.1684,2.7721,0;.8712,2.0179,0;3.4689,3.5368,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;

Duplicates CHEMBL5189439_t0;CHEMBL5189439_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189439_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189439_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189439_t0.sdf

Formula	C₁₆H₇N₃O₅
MW	321.25
InChIKey	KBNGTXUTMQNQBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	4.0918
PSA	129.28
MR	85.0945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.05414
PM7_Total_Energy_ev	-4087.51072
PM7_Electronic_Energy_ev	-27331.02258
PM7_Dipole_Debye	4.86726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-2.987
PM7_COSMO_Area_square_ang	294.63
PM7_COSMO_Volue_cubic_ang	328.9
PM7_Electron_Affinity_ev	2.987
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-6.545
PM7_Electronigativity_ev	6.545
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	6.01981801573918
OPENEYE_Name	5,14-dinitro-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
SMILES	c1cc(c2ccnc3c2c1-c4ccc(cc4C3=O)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)C(=O)c1c3c2ccc(c3ccn1)[N](=O)O
InChI	1/C16H7N3O5/c20-16-12-7-8(18(21)22)1-2-9(12)10-3-4-13(19(23)24)11-5-6-17-15(16)14(10)11/h1-7H
InChI_3D	1S/C16H9N3O5/c20-16-12-7-8(18(21)22)1-2-9(12)10-3-4-13(19(23)24)11-5-6-17-15(16)14(10)11/h1-7H,(H,21,22)(H,23,24)
AuxInfo	1/0/N:4,2,1,3,5,7,6,13,11,10,8,12,14,9,15,16,17,18,19,22,20,23,21,24/E:(21,22)(23,24)/CRV:18.5,19.5/rA:31nCCCCCCCCCCCCCCCCNN+N+O-O-OOOHHHHHHH/rB:;d1;d2;;;d5;s5;s8;s1d9;s2s10;s6d11;s4d6;s3d8;s9;s12s15;s7d15;s13;s14;s18;s19;d16;d18;d19;s1;s2;s3;s4;s5;s6;s7;/rC:2.604,2.5267,0;.8727,1.5179,0;3.473,3.0368,0;.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;;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;4.3788,-.4915,0;-.8664,-.4993,0;5.2106,3.0485,0;-.8672,-1.4993,0;5.2029,4.0485,0;2.6275,-1.4979,0;-1.7321,.0014,0;6.0804,2.5552,0;2.1684,2.7721,0;.8712,2.0179,0;3.4689,3.5368,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;
Duplicates	CHEMBL5189439_t0;CHEMBL5189439_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189439_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189439_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189439_t0.sdf