CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39357_t0 (12722)

Formula C₆H₄N₂O₅

MW 184.11

InChIKey JCRIDWXIBSEOEG-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 -23.30431

PM7_Total_Energy_ev -2633.45328

PM7_Electronic_Energy_ev -12634.3008

PM7_Dipole_Debye 4.6351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -2.198

PM7_COSMO_Area_square_ang 182.68

PM7_COSMO_Volue_cubic_ang 182.38

PM7_Electron_Affinity_ev 2.198

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -6.493

PM7_Electronigativity_ev 6.493

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 4.907921885913853

OPENEYE_Name 2,6-dinitrophenol

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

Canonical_SMILES Oc1c(cccc1[N](=O)O)[N](=O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,11,10,12/E:(2,3)(4,5)(7,8)(10,11,12,13)/CRV:7.5,8.5/rA:17nCCCCCCN+N+O-O-OOOHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;

Duplicates ChEBI39357_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39357_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39357_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39357_t0.sdf

Formula	C₆H₄N₂O₅
MW	184.11
InChIKey	JCRIDWXIBSEOEG-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	-23.30431
PM7_Total_Energy_ev	-2633.45328
PM7_Electronic_Energy_ev	-12634.3008
PM7_Dipole_Debye	4.6351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-2.198
PM7_COSMO_Area_square_ang	182.68
PM7_COSMO_Volue_cubic_ang	182.38
PM7_Electron_Affinity_ev	2.198
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-6.493
PM7_Electronigativity_ev	6.493
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	4.907921885913853
OPENEYE_Name	2,6-dinitrophenol
SMILES	c1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
Canonical_SMILES	Oc1c(cccc1[N](=O)O)[N](=O)O
InChI	1/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H
InChI_3D	1S/C6H6N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,11,10,12/E:(2,3)(4,5)(7,8)(10,11,12,13)/CRV:7.5,8.5/rA:17nCCCCCCN+N+O-O-OOOHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;
Duplicates	ChEBI39357_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39357_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39357_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39357_t0.sdf