CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39358_t0 (12723)

Formula C₆H₄N₂O₅

MW 184.11

InChIKey AKLOLDQYWQAREW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP 2.0378

PSA 119.55

MR 42.948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.3321

PM7_Total_Energy_ev -2633.28125

PM7_Electronic_Energy_ev -12680.65422

PM7_Dipole_Debye 6.77191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev -2.043

PM7_COSMO_Area_square_ang 183.57

PM7_COSMO_Volue_cubic_ang 185.42

PM7_Electron_Affinity_ev 2.043

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -6.4225

PM7_Electronigativity_ev 6.4225

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 4.709271178216691

OPENEYE_Name 3,4-dinitrophenol

SMILES c1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])O

Canonical_SMILES Oc1ccc(c(c1)[N](=O)O)[N](=O)O

InChI 1/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H

InChI_3D 1S/C6H6N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

AuxInfo 1/0/N:2,1,3,6,4,5,7,8,13,9,11,10,12/E:(10,11)(12,13)/CRV:7.5,8.5/rA:17nCCCCCCN+N+O-O-OOOHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;.866,-1.5,0;2.5995,.495,0;-.866,-1.5,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI39358_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39358_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39358_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39358_t0.sdf

Formula	C₆H₄N₂O₅
MW	184.11
InChIKey	AKLOLDQYWQAREW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	2.0378
PSA	119.55
MR	42.948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.3321
PM7_Total_Energy_ev	-2633.28125
PM7_Electronic_Energy_ev	-12680.65422
PM7_Dipole_Debye	6.77191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	-2.043
PM7_COSMO_Area_square_ang	183.57
PM7_COSMO_Volue_cubic_ang	185.42
PM7_Electron_Affinity_ev	2.043
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-6.4225
PM7_Electronigativity_ev	6.4225
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	4.709271178216691
OPENEYE_Name	3,4-dinitrophenol
SMILES	c1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])O
Canonical_SMILES	Oc1ccc(c(c1)[N](=O)O)[N](=O)O
InChI	1/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H
InChI_3D	1S/C6H6N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
AuxInfo	1/0/N:2,1,3,6,4,5,7,8,13,9,11,10,12/E:(10,11)(12,13)/CRV:7.5,8.5/rA:17nCCCCCCN+N+O-O-OOOHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;.866,-1.5,0;2.5995,.495,0;-.866,-1.5,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI39358_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39358_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39358_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39358_t0.sdf