CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195038_p0 (108236)

Formula C₁₆H₁₉NO₂

MW 257.33

InChIKey HBKPDEWGANZHJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.3845

PSA 30.49

MR 76.4877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.26705

PM7_Total_Energy_ev -2997.30988

PM7_Electronic_Energy_ev -19604.61827

PM7_Dipole_Debye 1.36895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 313.24

PM7_COSMO_Volue_cubic_ang 329.42

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.04569293327412

OPENEYE_Name 1-(4-methoxyphenyl)-~{N}-[(4-methoxyphenyl)methyl]methanamine

SMILES c1cc(ccc1CNCc2ccc(cc2)OC)OC

Canonical_SMILES COc1ccc(cc1)CNCc1ccc(cc1)OC

InChI 1/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3

InChI_3D 1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/rA:38nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s15s16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,-2.4975,0;-1.7291,-4,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-3.0001,0;-2.5997,-4.5026,0;;-1.7321,-3,0;0,2.0104,0;-3.4731,-4.0052,0;-.866,3.5104,0;-5.2052,-4.0052,0;0,-1,0;-.866,-2.5,0;0,-2,0;0,3.0104,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5959,-1.9975,0;-1.2958,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7488,0;-2.5982,-5.0026,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.9552,-3.5722,0;-5.4552,-4.4382,0;-5.6382,-3.7552,0;-.5,-1,0;.5,-1,0;-.616,-2.933,0;-1.116,-2.067,0;.433,-2.25,0;

Duplicates ChEBI195038_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p0.sdf

Formula	C₁₆H₁₉NO₂
MW	257.33
InChIKey	HBKPDEWGANZHJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.3845
PSA	30.49
MR	76.4877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.26705
PM7_Total_Energy_ev	-2997.30988
PM7_Electronic_Energy_ev	-19604.61827
PM7_Dipole_Debye	1.36895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	313.24
PM7_COSMO_Volue_cubic_ang	329.42
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.04569293327412
OPENEYE_Name	1-(4-methoxyphenyl)-~{N}-[(4-methoxyphenyl)methyl]methanamine
SMILES	c1cc(ccc1CNCc2ccc(cc2)OC)OC
Canonical_SMILES	COc1ccc(cc1)CNCc1ccc(cc1)OC
InChI	1/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3
InChI_3D	1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/rA:38nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s15s16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,-2.4975,0;-1.7291,-4,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-3.0001,0;-2.5997,-4.5026,0;;-1.7321,-3,0;0,2.0104,0;-3.4731,-4.0052,0;-.866,3.5104,0;-5.2052,-4.0052,0;0,-1,0;-.866,-2.5,0;0,-2,0;0,3.0104,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5959,-1.9975,0;-1.2958,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7488,0;-2.5982,-5.0026,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.9552,-3.5722,0;-5.4552,-4.4382,0;-5.6382,-3.7552,0;-.5,-1,0;.5,-1,0;-.616,-2.933,0;-1.116,-2.067,0;.433,-2.25,0;
Duplicates	ChEBI195038_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p0.sdf