CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194331_t0 (2536939)

Formula C₁₂H₁₆N₂O₂

MW 220.27

InChIKey NENZSHGMDIEWOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.827

PSA 61.69

MR 64.9102

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.39005

PM7_Total_Energy_ev -2650.47587

PM7_Electronic_Energy_ev -17020.80329

PM7_Dipole_Debye 5.22322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 250.09

PM7_COSMO_Volue_cubic_ang 270.52

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.953466074364487

OPENEYE_Name ~{N}-cyclohexyl-2-nitro-aniline

SMILES c1ccc(c(c1)NC2CCCCC2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1NC1CCCCC1

InChI 1/C12H16N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2

InChI_3D 1S/C12H17N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2,(H,15,16)

AuxInfo 1/0/N:7,8,9,1,2,10,11,3,4,12,5,6,13,14,15,16/E:(2,3)(6,7)(15,16)/CRV:14.5/rA:32nCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;s5s12;s6;s14;d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.2282,1.4678,0;4.5883,2.2364,0;4.8879,.5275,0;3.5982,2.0628,0;3.8978,.3539,0;3.248,1.1207,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.6612,1.2178,0;5.5503,1.8502,0;5.0221,2.4851,0;4.4182,2.7066,0;4.8879,.0275,0;5.3804,.4411,0;3.5997,2.5628,0;3.1063,2.1521,0;3.4656,.1026,0;4.0693,-.1158,0;2.9269,.7373,0;1.7365,2.5001,0;

Duplicates CHEMBL5194331_t0;CHEMBL5194331_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194331_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194331_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194331_t0.sdf

Formula	C₁₂H₁₆N₂O₂
MW	220.27
InChIKey	NENZSHGMDIEWOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.827
PSA	61.69
MR	64.9102
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.39005
PM7_Total_Energy_ev	-2650.47587
PM7_Electronic_Energy_ev	-17020.80329
PM7_Dipole_Debye	5.22322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	250.09
PM7_COSMO_Volue_cubic_ang	270.52
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.953466074364487
OPENEYE_Name	~{N}-cyclohexyl-2-nitro-aniline
SMILES	c1ccc(c(c1)NC2CCCCC2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1NC1CCCCC1
InChI	1/C12H16N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2
InChI_3D	1S/C12H17N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2,(H,15,16)
AuxInfo	1/0/N:7,8,9,1,2,10,11,3,4,12,5,6,13,14,15,16/E:(2,3)(6,7)(15,16)/CRV:14.5/rA:32nCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;s5s12;s6;s14;d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.2282,1.4678,0;4.5883,2.2364,0;4.8879,.5275,0;3.5982,2.0628,0;3.8978,.3539,0;3.248,1.1207,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.6612,1.2178,0;5.5503,1.8502,0;5.0221,2.4851,0;4.4182,2.7066,0;4.8879,.0275,0;5.3804,.4411,0;3.5997,2.5628,0;3.1063,2.1521,0;3.4656,.1026,0;4.0693,-.1158,0;2.9269,.7373,0;1.7365,2.5001,0;
Duplicates	CHEMBL5194331_t0;CHEMBL5194331_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194331_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194331_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194331_t0.sdf