CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03407_t0 (3686)

Formula C₆H₅NO₄

MW 155.11

InChIKey XJNPNXSISMKQEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 1.4206

PSA 90.12

MR 37.7295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.97529

PM7_Total_Energy_ev -2168.52842

PM7_Electronic_Energy_ev -9626.76709

PM7_Dipole_Debye 3.86486

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -1.462

PM7_COSMO_Area_square_ang 166.92

PM7_COSMO_Volue_cubic_ang 161.53

PM7_Electron_Affinity_ev 1.462

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.5975

PM7_Electronigativity_ev 5.5975

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.788176308789747

OPENEYE_Name 4-nitrobenzene-1,2-diol

SMILES c1cc(c(cc1[N+](=O)[O-])O)O

Canonical_SMILES O[N](=O)c1ccc(c(c1)O)O

InChI 1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

InChI_3D 1S/C6H6NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/CRV:7.5/rA:16nCCCCCCN+O-OOOHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB03407_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03407_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03407_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03407_t0.sdf

Formula	C₆H₅NO₄
MW	155.11
InChIKey	XJNPNXSISMKQEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	1.4206
PSA	90.12
MR	37.7295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.97529
PM7_Total_Energy_ev	-2168.52842
PM7_Electronic_Energy_ev	-9626.76709
PM7_Dipole_Debye	3.86486
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-1.462
PM7_COSMO_Area_square_ang	166.92
PM7_COSMO_Volue_cubic_ang	161.53
PM7_Electron_Affinity_ev	1.462
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.5975
PM7_Electronigativity_ev	5.5975
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.788176308789747
OPENEYE_Name	4-nitrobenzene-1,2-diol
SMILES	c1cc(c(cc1[N+](=O)[O-])O)O
Canonical_SMILES	O[N](=O)c1ccc(c(c1)O)O
InChI	1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChI_3D	1S/C6H6NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/CRV:7.5/rA:16nCCCCCCN+O-OOOHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB03407_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03407_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03407_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03407_t0.sdf