CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19357_t0 (7123)

Formula C₇H₉N₃O₄

MW 199.17

InChIKey CJOXQEXJXBLWDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP 2.066

PSA 114.18

MR 49.1059

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.78729

PM7_Total_Energy_ev -2715.04033

PM7_Electronic_Energy_ev -14427.04758

PM7_Dipole_Debye 5.02579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 211.49

PM7_COSMO_Volue_cubic_ang 216.34

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.9314568170169144

OPENEYE_Name ~{N}-[3-(hydroxyamino)-4-methyl-5-nitro-phenyl]hydroxylamine

SMILES c1c(cc(c(c1NO)C)[N+](=O)[O-])NO

Canonical_SMILES ONc1cc(NO)c(c(c1)[N](=O)O)C

InChI 1/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3

InChI_3D 1S/C7H10N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3,(H,13,14)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,13,14,11,12/E:(13,14)/CRV:10.5/rA:23nCCCCCCCNNN+O-OOOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s10;d10;s8;s9;s1;s2;s7;s7;s7;s8;s9;s13;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7313,-1.0038,0;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;-2.1662,.2456,0;1.7321,-.5038,0;-2.164,-1.2544,0;3.0322,.2444,0;

Duplicates ChEBI19357_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t0.sdf

Formula	C₇H₉N₃O₄
MW	199.17
InChIKey	CJOXQEXJXBLWDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	2.066
PSA	114.18
MR	49.1059
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.78729
PM7_Total_Energy_ev	-2715.04033
PM7_Electronic_Energy_ev	-14427.04758
PM7_Dipole_Debye	5.02579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	211.49
PM7_COSMO_Volue_cubic_ang	216.34
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.9314568170169144
OPENEYE_Name	~{N}-[3-(hydroxyamino)-4-methyl-5-nitro-phenyl]hydroxylamine
SMILES	c1c(cc(c(c1NO)C)[N+](=O)[O-])NO
Canonical_SMILES	ONc1cc(NO)c(c(c1)[N](=O)O)C
InChI	1/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3
InChI_3D	1S/C7H10N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3,(H,13,14)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,13,14,11,12/E:(13,14)/CRV:10.5/rA:23nCCCCCCCNNN+O-OOOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s10;d10;s8;s9;s1;s2;s7;s7;s7;s8;s9;s13;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7313,-1.0038,0;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;-2.1662,.2456,0;1.7321,-.5038,0;-2.164,-1.2544,0;3.0322,.2444,0;
Duplicates	ChEBI19357_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t0.sdf