CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02105_t0 (2360)

Formula C₆H₄N₂O₆

MW 200.11

InChIKey VDCDWNDTNSWDFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.65

logP 1.7434

PSA 139.78

MR 44.971

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.69045

PM7_Total_Energy_ev -2928.60636

PM7_Electronic_Energy_ev -14304.78286

PM7_Dipole_Debye 5.65399

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.542

PM7_LUMO_Energy_ev -2.123

PM7_COSMO_Area_square_ang 194.33

PM7_COSMO_Volue_cubic_ang 195.27

PM7_Electron_Affinity_ev 2.123

PM7_Ionization_Energy_ev 10.542

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -6.3325

PM7_Electronigativity_ev 6.3325

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 4.763102060814823

OPENEYE_Name 3,5-dinitrobenzene-1,2-diol

SMILES c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc(O)c(c(c1)[N](=O)O)O

InChI 1/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

InChI_3D 1S/C6H6N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,11,10,12/E:(11,12)(13,14)/CRV:7.5,8.5/rA:18nCCCCCCN+N+O-O-OOOOHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s7;s8;d7;d8;s5;s6;s1;s2;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates DB02105_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02105_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02105_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02105_t0.sdf

Formula	C₆H₄N₂O₆
MW	200.11
InChIKey	VDCDWNDTNSWDFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.65
logP	1.7434
PSA	139.78
MR	44.971
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.69045
PM7_Total_Energy_ev	-2928.60636
PM7_Electronic_Energy_ev	-14304.78286
PM7_Dipole_Debye	5.65399
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.542
PM7_LUMO_Energy_ev	-2.123
PM7_COSMO_Area_square_ang	194.33
PM7_COSMO_Volue_cubic_ang	195.27
PM7_Electron_Affinity_ev	2.123
PM7_Ionization_Energy_ev	10.542
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-6.3325
PM7_Electronigativity_ev	6.3325
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	4.763102060814823
OPENEYE_Name	3,5-dinitrobenzene-1,2-diol
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc(O)c(c(c1)[N](=O)O)O
InChI	1/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChI_3D	1S/C6H6N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,11,10,12/E:(11,12)(13,14)/CRV:7.5,8.5/rA:18nCCCCCCN+N+O-O-OOOOHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s7;s8;d7;d8;s5;s6;s1;s2;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	DB02105_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02105_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02105_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02105_t0.sdf