CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20307_t0 (7211)

Formula C₇H₉N₃O₃

MW 183.17

InChIKey VQMWRUKXHJGSIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 2.3553

PSA 107.94

MR 48.2821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.20965

PM7_Total_Energy_ev -2421.43643

PM7_Electronic_Energy_ev -12692.21731

PM7_Dipole_Debye 5.65346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 200.42

PM7_COSMO_Volue_cubic_ang 204.09

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.8243218376177146

OPENEYE_Name ~{N}-(5-amino-2-methyl-3-nitro-phenyl)hydroxylamine

SMILES c1c(cc(c(c1NO)C)[N+](=O)[O-])N

Canonical_SMILES ONc1cc(N)cc(c1C)[N](=O)O

InChI 1/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3

InChI_3D 1S/C7H10N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3,(H,12,13)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,13,11,12/E:(12,13)/CRV:10.5/rA:22nCCCCCCCNNN+O-OOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s10;d10;s9;s1;s2;s7;s7;s7;s8;s8;s9;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;1.7321,-.5038,0;3.0322,.2444,0;

Duplicates ChEBI20307_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t0.sdf

Formula	C₇H₉N₃O₃
MW	183.17
InChIKey	VQMWRUKXHJGSIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	2.3553
PSA	107.94
MR	48.2821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.20965
PM7_Total_Energy_ev	-2421.43643
PM7_Electronic_Energy_ev	-12692.21731
PM7_Dipole_Debye	5.65346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	200.42
PM7_COSMO_Volue_cubic_ang	204.09
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.8243218376177146
OPENEYE_Name	~{N}-(5-amino-2-methyl-3-nitro-phenyl)hydroxylamine
SMILES	c1c(cc(c(c1NO)C)[N+](=O)[O-])N
Canonical_SMILES	ONc1cc(N)cc(c1C)[N](=O)O
InChI	1/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3
InChI_3D	1S/C7H10N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3,(H,12,13)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,13,11,12/E:(12,13)/CRV:10.5/rA:22nCCCCCCCNNN+O-OOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s10;d10;s9;s1;s2;s7;s7;s7;s8;s8;s9;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;1.7321,-.5038,0;3.0322,.2444,0;
Duplicates	ChEBI20307_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t0.sdf