CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50644_t0 (14468)

Formula C₁₀H₆N₂O₄

MW 218.17

InChIKey IBKNJPIEUANCFH-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 45.5203

PM7_Total_Energy_ev -2856.03541

PM7_Electronic_Energy_ev -15861.69396

PM7_Dipole_Debye 8.8233

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -2.148

PM7_COSMO_Area_square_ang 218.76

PM7_COSMO_Volue_cubic_ang 230.36

PM7_Electron_Affinity_ev 2.148

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -6.0725

PM7_Electronigativity_ev 6.0725

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 4.698083354567461

OPENEYE_Name 2,3-dinitronaphthalene

SMILES c1ccc2cc(c(cc2c1)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc2ccccc2cc1[N](=O)O

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

InChI_3D 1S/C10H8N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/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;;;d3s5;d4s6s7;d5;d6s9;s9;s10;s11;s12;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2069,.002,0;4.3391,2.5081,0;4.3407,-1.4979,0;5.2056,1.0084,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;

Duplicates ChEBI50644_t0;ChEBI50644_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50644_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50644_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50644_t0.sdf

Formula	C₁₀H₆N₂O₄
MW	218.17
InChIKey	IBKNJPIEUANCFH-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	45.5203
PM7_Total_Energy_ev	-2856.03541
PM7_Electronic_Energy_ev	-15861.69396
PM7_Dipole_Debye	8.8233
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-2.148
PM7_COSMO_Area_square_ang	218.76
PM7_COSMO_Volue_cubic_ang	230.36
PM7_Electron_Affinity_ev	2.148
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-6.0725
PM7_Electronigativity_ev	6.0725
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	4.698083354567461
OPENEYE_Name	2,3-dinitronaphthalene
SMILES	c1ccc2cc(c(cc2c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc2ccccc2cc1[N](=O)O
InChI	1/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H
InChI_3D	1S/C10H8N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/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;;;d3s5;d4s6s7;d5;d6s9;s9;s10;s11;s12;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2069,.002,0;4.3391,2.5081,0;4.3407,-1.4979,0;5.2056,1.0084,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;
Duplicates	ChEBI50644_t0;ChEBI50644_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50644_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50644_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50644_t0.sdf