CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25619_t0 (7505)

Formula C₇H₄NO₄

MW 166.11

InChIKey SLAMLWHELXOEJZ-HPEQWYQZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.7076

PSA 86.96

MR 40.6428

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.44745

PM7_Total_Energy_ev -2279.82508

PM7_Electronic_Energy_ev -10582.77406

PM7_Dipole_Debye 11.18362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.344

PM7_LUMO_Energy_ev 2.513

PM7_COSMO_Area_square_ang 174.26

PM7_COSMO_Volue_cubic_ang 176.37

PM7_Electron_Affinity_ev -2.513

PM7_Ionization_Energy_ev 5.344

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -1.4155

PM7_Electronigativity_ev 1.4155

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 0.2550133956981036

OPENEYE_Name 2-nitrobenzoate

SMILES c1ccc(c(c1)C(=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1C(=O)O

InChI 1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1

InChI_3D 1S/C7H6NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCCCCN+O-O-OOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI25619_t0;ChEBI25619_t1;ChEBI25620_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25619_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25619_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25619_t0.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	SLAMLWHELXOEJZ-HPEQWYQZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.7076
PSA	86.96
MR	40.6428
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.44745
PM7_Total_Energy_ev	-2279.82508
PM7_Electronic_Energy_ev	-10582.77406
PM7_Dipole_Debye	11.18362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.344
PM7_LUMO_Energy_ev	2.513
PM7_COSMO_Area_square_ang	174.26
PM7_COSMO_Volue_cubic_ang	176.37
PM7_Electron_Affinity_ev	-2.513
PM7_Ionization_Energy_ev	5.344
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-1.4155
PM7_Electronigativity_ev	1.4155
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	0.2550133956981036
OPENEYE_Name	2-nitrobenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1C(=O)O
InChI	1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1
InChI_3D	1S/C7H6NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCCCCN+O-O-OOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI25619_t0;ChEBI25619_t1;ChEBI25620_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25619_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25619_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25619_t0.sdf