CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108541_t0 (9140)

Formula C₆H₃N₃O₇

MW 229.11

InChIKey OXNIZHLAWKMVMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.68

logP 2.3606

PSA 169.21

MR 50.1895

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.14193

PM7_Total_Energy_ev -3393.59801

PM7_Electronic_Energy_ev -17503.97982

PM7_Dipole_Debye 1.38623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.47

PM7_LUMO_Energy_ev -2.801

PM7_COSMO_Area_square_ang 210.49

PM7_COSMO_Volue_cubic_ang 213.96

PM7_Electron_Affinity_ev 2.801

PM7_Ionization_Energy_ev 11.47

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -7.1355

PM7_Electronigativity_ev 7.1355

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 5.8732679951551505

OPENEYE_Name picric acid

SMILES c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc([N](=O)O)c(c(c1)[N](=O)O)O

InChI 1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H

InChI_3D 1S/C6H6N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,16,10,13,11,14,12,15/E:(1,2)(4,5)(8,9)(11,12)(13,14,15,16)/CRV:7.5,8.5,9.5/rA:19nCCCCCCN+N+N+O-O-O-OOOOHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;s7;s8;s9;d7;d8;d9;s6;s1;s2;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;

Duplicates CHEMBL108541_t0;CHEMBL244710_m2_t0;CHEMBL320904_m2_t0;CHEMBL323444_m2_t0;CHEMBL324597_m2_t0;CHEMBL609421_m2_t0;CHEMBL609422_m2_t0;CHEMBL1351079_m1_t0;CHEMBL1351490_m1_t0;CHEMBL1352385_m2_t0;CHEMBL1497287_m1_t0;CHEMBL1506260_m2_t0;CHEMBL1560099_m2_t0;CHEMBL1727371_m2_t0;CHEMBL1744351_m1_t0;CHEMBL1744352_m2_t0;CHEMBL1744353_m2_t0;CHEMBL1744355_m2_t0;CHEMBL1869153_m2_t0;CHEMBL1901434_m2_t0;CHEMBL1902616_m1_t0;CHEMBL1965594_m1_t0;CHEMBL1976104_m2_t0;CHEMBL1981306_m1_t0;CHEMBL1983051_m1_t0;CHEMBL2006021_m2_t0;CHEMBL2006897_m2_t0;CHEMBL2132081_m1_t0;CHEMBL2136105_m2_t0;CHEMBL2137307_m2_t0;CHEMBL2144468_m1_t0;CHEMBL2227727_m1_t0;CHEMBL2260860_m1_t0;CHEMBL2260861_m1_t0;CHEMBL2260862_m1_t0;CHEMBL2261956_m1_t0;CHEMBL2359921_m2_t0;CHEMBL2374848_m1_t0;CHEMBL3142541_m2_t0;CHEMBL3392242_m2_t0;CHEMBL4531203_m1_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108541_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108541_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108541_t0.sdf

Formula	C₆H₃N₃O₇
MW	229.11
InChIKey	OXNIZHLAWKMVMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.68
logP	2.3606
PSA	169.21
MR	50.1895
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.14193
PM7_Total_Energy_ev	-3393.59801
PM7_Electronic_Energy_ev	-17503.97982
PM7_Dipole_Debye	1.38623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.47
PM7_LUMO_Energy_ev	-2.801
PM7_COSMO_Area_square_ang	210.49
PM7_COSMO_Volue_cubic_ang	213.96
PM7_Electron_Affinity_ev	2.801
PM7_Ionization_Energy_ev	11.47
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-7.1355
PM7_Electronigativity_ev	7.1355
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	5.8732679951551505
OPENEYE_Name	picric acid
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc([N](=O)O)c(c(c1)[N](=O)O)O
InChI	1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
InChI_3D	1S/C6H6N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,16,10,13,11,14,12,15/E:(1,2)(4,5)(8,9)(11,12)(13,14,15,16)/CRV:7.5,8.5,9.5/rA:19nCCCCCCN+N+N+O-O-O-OOOOHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;s7;s8;s9;d7;d8;d9;s6;s1;s2;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;
Duplicates	CHEMBL108541_t0;CHEMBL244710_m2_t0;CHEMBL320904_m2_t0;CHEMBL323444_m2_t0;CHEMBL324597_m2_t0;CHEMBL609421_m2_t0;CHEMBL609422_m2_t0;CHEMBL1351079_m1_t0;CHEMBL1351490_m1_t0;CHEMBL1352385_m2_t0;CHEMBL1497287_m1_t0;CHEMBL1506260_m2_t0;CHEMBL1560099_m2_t0;CHEMBL1727371_m2_t0;CHEMBL1744351_m1_t0;CHEMBL1744352_m2_t0;CHEMBL1744353_m2_t0;CHEMBL1744355_m2_t0;CHEMBL1869153_m2_t0;CHEMBL1901434_m2_t0;CHEMBL1902616_m1_t0;CHEMBL1965594_m1_t0;CHEMBL1976104_m2_t0;CHEMBL1981306_m1_t0;CHEMBL1983051_m1_t0;CHEMBL2006021_m2_t0;CHEMBL2006897_m2_t0;CHEMBL2132081_m1_t0;CHEMBL2136105_m2_t0;CHEMBL2137307_m2_t0;CHEMBL2144468_m1_t0;CHEMBL2227727_m1_t0;CHEMBL2260860_m1_t0;CHEMBL2260861_m1_t0;CHEMBL2260862_m1_t0;CHEMBL2261956_m1_t0;CHEMBL2359921_m2_t0;CHEMBL2374848_m1_t0;CHEMBL3142541_m2_t0;CHEMBL3392242_m2_t0;CHEMBL4531203_m1_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108541_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108541_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108541_t0.sdf