CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50642_t0 (14467)

Formula C₁₀H₆N₂O₄

MW 218.17

InChIKey AVCSMMMOCOTIHF-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 49.81031

PM7_Total_Energy_ev -2855.82924

PM7_Electronic_Energy_ev -16243.71633

PM7_Dipole_Debye 9.02685

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -2.232

PM7_COSMO_Area_square_ang 213.82

PM7_COSMO_Volue_cubic_ang 231.31

PM7_Electron_Affinity_ev 2.232

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -6.104

PM7_Electronigativity_ev 6.104

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 4.811314049586777

OPENEYE_Name 1,8-dinitronaphthalene

SMILES c1cc2cccc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc2c1c(ccc2)[N](=O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14,15,16)/CRV:11.5,12.5/rA:22nCCCCCCCCCCN+N+O-O-OOHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;s11;s12;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;.8679,3.2635,0;2.5985,2.5124,0;.0019,3.7635,0;1.7312,3.0101,0;1.7339,3.7635,0;3.4632,3.0147,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;

Duplicates ChEBI50642_t0;ChEBI50642_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50642_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50642_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50642_t0.sdf

Formula	C₁₀H₆N₂O₄
MW	218.17
InChIKey	AVCSMMMOCOTIHF-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	49.81031
PM7_Total_Energy_ev	-2855.82924
PM7_Electronic_Energy_ev	-16243.71633
PM7_Dipole_Debye	9.02685
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-2.232
PM7_COSMO_Area_square_ang	213.82
PM7_COSMO_Volue_cubic_ang	231.31
PM7_Electron_Affinity_ev	2.232
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-6.104
PM7_Electronigativity_ev	6.104
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	4.811314049586777
OPENEYE_Name	1,8-dinitronaphthalene
SMILES	c1cc2cccc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc2c1c(ccc2)[N](=O)O
InChI	1/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
InChI_3D	1S/C10H8N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H,13,14)(H,15,16)
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14,15,16)/CRV:11.5,12.5/rA:22nCCCCCCCCCCN+N+O-O-OOHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;s11;s12;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;.8679,3.2635,0;2.5985,2.5124,0;.0019,3.7635,0;1.7312,3.0101,0;1.7339,3.7635,0;3.4632,3.0147,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;
Duplicates	ChEBI50642_t0;ChEBI50642_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50642_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50642_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50642_t0.sdf