CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29487 (8682)

Formula C₇H₆N₂O₃

MW 166.14

InChIKey GUWUNALKOAAXJC-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 1.5893

PSA 92.75

MR 42.0149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.50905

PM7_Total_Energy_ev -2196.89686

PM7_Electronic_Energy_ev -10412.68289

PM7_Dipole_Debye 7.2491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -1.533

PM7_COSMO_Area_square_ang 183.11

PM7_COSMO_Volue_cubic_ang 181.8

PM7_Electron_Affinity_ev 1.533

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.6345

PM7_Electronigativity_ev 5.6345

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.870241405583323

OPENEYE_Name 4-hydroxy-3-nitroso-benzamide

SMILES c1cc(c(cc1C(=O)N)N=O)O

Canonical_SMILES O=Nc1cc(ccc1O)C(=O)N

InChI 1/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)/f/h8H2

InChI_3D 1S/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,12,10,11/F:m/rA:18nCCCCCCCNNOOOHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;d7;d8;s6;s1;s2;s3;s9;s9;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;-.433,3.2604,0;

Duplicates ChEBI29487

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29487.sdf

Formula	C₇H₆N₂O₃
MW	166.14
InChIKey	GUWUNALKOAAXJC-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	1.5893
PSA	92.75
MR	42.0149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.50905
PM7_Total_Energy_ev	-2196.89686
PM7_Electronic_Energy_ev	-10412.68289
PM7_Dipole_Debye	7.2491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-1.533
PM7_COSMO_Area_square_ang	183.11
PM7_COSMO_Volue_cubic_ang	181.8
PM7_Electron_Affinity_ev	1.533
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.6345
PM7_Electronigativity_ev	5.6345
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.870241405583323
OPENEYE_Name	4-hydroxy-3-nitroso-benzamide
SMILES	c1cc(c(cc1C(=O)N)N=O)O
Canonical_SMILES	O=Nc1cc(ccc1O)C(=O)N
InChI	1/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)/f/h8H2
InChI_3D	1S/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,12,10,11/F:m/rA:18nCCCCCCCNNOOOHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;d7;d8;s6;s1;s2;s3;s9;s9;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;-.433,3.2604,0;
Duplicates	ChEBI29487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29487.sdf