CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32973_t0 (10444)

Formula C₆H₅NO₅

MW 171.11

InChIKey QSVQZFVXAUGEMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP 1.1262

PSA 110.35

MR 39.7525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.33826

PM7_Total_Energy_ev -2463.98897

PM7_Electronic_Energy_ev -11493.58192

PM7_Dipole_Debye 6.83037

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 175.72

PM7_COSMO_Volue_cubic_ang 174.67

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.412

PM7_Global_Hardness_ev 4.706

PM7_Global_Softness_ev 0.21249468763280918

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -1.1765

PM7_Electrophilicity_ev 3.222168402039949

OPENEYE_Name 2-nitrobenzene-1,3,5-triol

SMILES c1c(cc(c(c1O)[N+](=O)[O-])O)O

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

InChI 1/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H

InChI_3D 1S/C6H6NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)

AuxInfo 1/0/N:1,2,4,5,6,3,7,10,11,12,8,9/E:(1,2)(4,5)(9,10)(11,12)/CRV:7.5/rA:17nCCCCCCN+O-OOOOHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;d7;s4;s5;s6;s1;s2;s10;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI32973_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32973_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32973_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32973_t0.sdf

Formula	C₆H₅NO₅
MW	171.11
InChIKey	QSVQZFVXAUGEMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	1.1262
PSA	110.35
MR	39.7525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.33826
PM7_Total_Energy_ev	-2463.98897
PM7_Electronic_Energy_ev	-11493.58192
PM7_Dipole_Debye	6.83037
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	175.72
PM7_COSMO_Volue_cubic_ang	174.67
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.412
PM7_Global_Hardness_ev	4.706
PM7_Global_Softness_ev	0.21249468763280918
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-1.1765
PM7_Electrophilicity_ev	3.222168402039949
OPENEYE_Name	2-nitrobenzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)[N+](=O)[O-])O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)[N](=O)O
InChI	1/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H
InChI_3D	1S/C6H6NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
AuxInfo	1/0/N:1,2,4,5,6,3,7,10,11,12,8,9/E:(1,2)(4,5)(9,10)(11,12)/CRV:7.5/rA:17nCCCCCCN+O-OOOOHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;d7;s4;s5;s6;s1;s2;s10;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI32973_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32973_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32973_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32973_t0.sdf