CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39354_t0 (12720)

Formula C₆H₄N₂O₅

MW 184.11

InChIKey MHKBMNACOMRIAW-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 -1.98

logP 2.0378

PSA 119.55

MR 42.948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.76191

PM7_Total_Energy_ev -2633.07872

PM7_Electronic_Energy_ev -12848.74228

PM7_Dipole_Debye 8.66758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 181.97

PM7_COSMO_Volue_cubic_ang 185.66

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -6.3805

PM7_Electronigativity_ev 6.3805

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 4.690722462265238

OPENEYE_Name 2,3-dinitrophenol

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

Canonical_SMILES O[N](=O)c1c(O)cccc1[N](=O)O

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,13,9,11,10,12/E:(10,11)(12,13)/CRV:7.5,8.5/rA:17nCCCCCCN+N+O-O-OOOHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;2.5995,.495,0;1.7379,3.0001,0;1.7313,-1.0038,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI39354_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39354_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39354_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39354_t0.sdf

Formula	C₆H₄N₂O₅
MW	184.11
InChIKey	MHKBMNACOMRIAW-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	-1.98
logP	2.0378
PSA	119.55
MR	42.948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.76191
PM7_Total_Energy_ev	-2633.07872
PM7_Electronic_Energy_ev	-12848.74228
PM7_Dipole_Debye	8.66758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	181.97
PM7_COSMO_Volue_cubic_ang	185.66
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-6.3805
PM7_Electronigativity_ev	6.3805
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	4.690722462265238
OPENEYE_Name	2,3-dinitrophenol
SMILES	c1cc(c(c(c1)O)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1c(O)cccc1[N](=O)O
InChI	1/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H
InChI_3D	1S/C6H6N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,13,9,11,10,12/E:(10,11)(12,13)/CRV:7.5,8.5/rA:17nCCCCCCN+N+O-O-OOOHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;2.5995,.495,0;1.7379,3.0001,0;1.7313,-1.0038,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI39354_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39354_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39354_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39354_t0.sdf