CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103163_p0_t1 (3274)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey HTPIGFXBKWSABG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.1929

PSA 41.46

MR 59.7557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.38641

PM7_Total_Energy_ev -2232.58158

PM7_Electronic_Energy_ev -13327.62875

PM7_Dipole_Debye 1.17157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 241.02

PM7_COSMO_Volue_cubic_ang 256.43

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 3.2415015532437508

OPENEYE_Name 4-~{tert}-butyl-~{N}-(nitrosomethyl)aniline

SMILES c1cc(ccc1C(C)(C)C)NCN=O

Canonical_SMILES O=NCNc1ccc(cc1)C(C)(C)C

InChI 1/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-7,12H,8H2,1-3H3

InChI_3D 1S/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-7,12H,8H2,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11,13,12,14/E:(1,2,3)(4,5)(6,7)/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s7s8s9;s10;s6s10;d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;-.866,3.5104,0;0,-1,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL103163_p0_t1;CHEMBL103163_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t1.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	HTPIGFXBKWSABG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.1929
PSA	41.46
MR	59.7557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.38641
PM7_Total_Energy_ev	-2232.58158
PM7_Electronic_Energy_ev	-13327.62875
PM7_Dipole_Debye	1.17157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	241.02
PM7_COSMO_Volue_cubic_ang	256.43
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	3.2415015532437508
OPENEYE_Name	4-~{tert}-butyl-~{N}-(nitrosomethyl)aniline
SMILES	c1cc(ccc1C(C)(C)C)NCN=O
Canonical_SMILES	O=NCNc1ccc(cc1)C(C)(C)C
InChI	1/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-7,12H,8H2,1-3H3
InChI_3D	1S/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-7,12H,8H2,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11,13,12,14/E:(1,2,3)(4,5)(6,7)/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s7s8s9;s10;s6s10;d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;-.866,3.5104,0;0,-1,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL103163_p0_t1;CHEMBL103163_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t1.sdf