CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50639_t0 (14464)

Formula C₁₀H₆N₂O₄

MW 218.17

InChIKey GQBQDMFMXMUHAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 3.4854

PSA 99.32

MR 58.431

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.32913

PM7_Total_Energy_ev -2856.07946

PM7_Electronic_Energy_ev -15815.82407

PM7_Dipole_Debye 1.73956

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev -2.381

PM7_COSMO_Area_square_ang 218.86

PM7_COSMO_Volue_cubic_ang 231.77

PM7_Electron_Affinity_ev 2.381

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -6.1815

PM7_Electronigativity_ev 6.1815

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 5.027094099460597

OPENEYE_Name 1,4-dinitronaphthalene

SMILES c1ccc2c(c1)c(ccc2[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c2c1cccc2)[N](=O)O

InChI 1/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H

InChI_3D 1S/C10H8N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/CRV:11.5,12.5/rA:22nCCCCCCCCCCN+N+O-O-OOHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s11;s12;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.4696,-1.999,0;1.7312,3.0101,0;1.7376,-1.9988,0;3.4632,3.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;

Duplicates ChEBI50639_t0;ChEBI50639_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50639_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50639_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50639_t0.sdf

Formula	C₁₀H₆N₂O₄
MW	218.17
InChIKey	GQBQDMFMXMUHAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	3.4854
PSA	99.32
MR	58.431
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.32913
PM7_Total_Energy_ev	-2856.07946
PM7_Electronic_Energy_ev	-15815.82407
PM7_Dipole_Debye	1.73956
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	-2.381
PM7_COSMO_Area_square_ang	218.86
PM7_COSMO_Volue_cubic_ang	231.77
PM7_Electron_Affinity_ev	2.381
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-6.1815
PM7_Electronigativity_ev	6.1815
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	5.027094099460597
OPENEYE_Name	1,4-dinitronaphthalene
SMILES	c1ccc2c(c1)c(ccc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c2c1cccc2)[N](=O)O
InChI	1/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H
InChI_3D	1S/C10H8N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/CRV:11.5,12.5/rA:22nCCCCCCCCCCN+N+O-O-OOHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s11;s12;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.4696,-1.999,0;1.7312,3.0101,0;1.7376,-1.9988,0;3.4632,3.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;
Duplicates	ChEBI50639_t0;ChEBI50639_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50639_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50639_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50639_t0.sdf