CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108217_t0 (8782)

Formula C₉H₁₂N₂O₃

MW 196.21

InChIKey NIHHCJZYYQHCHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 2.96

PSA 84.91

MR 54.1939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.43326

PM7_Total_Energy_ev -2522.86465

PM7_Electronic_Energy_ev -14131.5425

PM7_Dipole_Debye 6.51693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 224.01

PM7_COSMO_Volue_cubic_ang 233.85

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.285884246042045

OPENEYE_Name 2-isopropoxy-5-nitro-aniline

SMILES c1cc(c(cc1[N+](=O)[O-])N)OC(C)C

Canonical_SMILES CC(Oc1ccc(cc1N)[N](=O)O)C

InChI 1/C9H12N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3

InChI_3D 1S/C9H13N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3,(H,12,13)

AuxInfo 1/0/N:7,8,1,2,3,9,5,4,6,10,11,12,13,14/E:(1,2)(12,13)/CRV:11.5/rA:26nCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7s8;s4;s5;s11;d11;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL108217_t0;CHEMBL108217_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108217_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108217_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108217_t0.sdf

Formula	C₉H₁₂N₂O₃
MW	196.21
InChIKey	NIHHCJZYYQHCHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	2.96
PSA	84.91
MR	54.1939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.43326
PM7_Total_Energy_ev	-2522.86465
PM7_Electronic_Energy_ev	-14131.5425
PM7_Dipole_Debye	6.51693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	224.01
PM7_COSMO_Volue_cubic_ang	233.85
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.285884246042045
OPENEYE_Name	2-isopropoxy-5-nitro-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)OC(C)C
Canonical_SMILES	CC(Oc1ccc(cc1N)[N](=O)O)C
InChI	1/C9H12N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3
InChI_3D	1S/C9H13N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3,(H,12,13)
AuxInfo	1/0/N:7,8,1,2,3,9,5,4,6,10,11,12,13,14/E:(1,2)(12,13)/CRV:11.5/rA:26nCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7s8;s4;s5;s11;d11;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL108217_t0;CHEMBL108217_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108217_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108217_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108217_t0.sdf