CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39360_t0 (12725)

Formula C₆H₄N₂O₅

MW 184.11

InChIKey UEMBNLWZFIWQFL-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 -22.58655

PM7_Total_Energy_ev -2633.51742

PM7_Electronic_Energy_ev -12329.41324

PM7_Dipole_Debye 4.5354

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -2.365

PM7_COSMO_Area_square_ang 185.83

PM7_COSMO_Volue_cubic_ang 183.06

PM7_Electron_Affinity_ev 2.365

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -6.581

PM7_Electronigativity_ev 6.581

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 5.136333135673624

OPENEYE_Name 3,5-dinitrophenol

SMILES c1c(cc(cc1[N+](=O)[O-])O)[N+](=O)[O-]

Canonical_SMILES Oc1cc(cc(c1)[N](=O)O)[N](=O)O

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

InChI_3D 1S/C6H6N2O5/c9-6-2-4(7(10)11)1-5(3-6)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:;;d1s2;s1d3;d2s3;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;-2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI39360_t0;ChEBI39360_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39360_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39360_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39360_t0.sdf

Formula	C₆H₄N₂O₅
MW	184.11
InChIKey	UEMBNLWZFIWQFL-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	-22.58655
PM7_Total_Energy_ev	-2633.51742
PM7_Electronic_Energy_ev	-12329.41324
PM7_Dipole_Debye	4.5354
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-2.365
PM7_COSMO_Area_square_ang	185.83
PM7_COSMO_Volue_cubic_ang	183.06
PM7_Electron_Affinity_ev	2.365
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-6.581
PM7_Electronigativity_ev	6.581
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	5.136333135673624
OPENEYE_Name	3,5-dinitrophenol
SMILES	c1c(cc(cc1[N+](=O)[O-])O)[N+](=O)[O-]
Canonical_SMILES	Oc1cc(cc(c1)[N](=O)O)[N](=O)O
InChI	1/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H
InChI_3D	1S/C6H6N2O5/c9-6-2-4(7(10)11)1-5(3-6)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:;;d1s2;s1d3;d2s3;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;-2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI39360_t0;ChEBI39360_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39360_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39360_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39360_t0.sdf