CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109763_p0 (10514)

Formula C₁₇H₂₀BrNO₂

MW 350.25

InChIKey SBJQOCFOTJYSGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.2807

PSA 44.48

MR 88.9004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.37306

PM7_Total_Energy_ev -3356.38166

PM7_Electronic_Energy_ev -23712.81905

PM7_Dipole_Debye 3.38925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 350.91

PM7_COSMO_Volue_cubic_ang 378.41

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.2558899540341115

OPENEYE_Name 2-[5-[2-(4-bromophenyl)ethoxy]-2-methoxy-phenyl]ethanamine

SMILES c1cc(ccc1CCOc2ccc(c(c2)CCN)OC)Br

Canonical_SMILES NCCc1cc(OCCc2ccc(cc2)Br)ccc1OC

InChI 1/C17H20BrNO2/c1-20-17-7-6-16(12-14(17)8-10-19)21-11-9-13-2-4-15(18)5-3-13/h2-7,12H,8-11,19H2,1H3

InChI_3D 1S/C17H20BrNO2/c1-20-17-7-6-16(12-14(17)8-10-19)21-11-9-13-2-4-15(18)5-3-13/h2-7,12H,8-11,19H2,1H3

AuxInfo 1/0/N:13,1,2,5,6,3,4,15,14,16,17,7,8,9,12,10,11,21,18,19,20/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;;s8;s9;s15;s14;s16;s11s13;s10s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8631,-4.5,0;-1.7337,-5.0026,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,-2.9975,0;;-2.6012,-3.5001,0;-.866,-3.5,0;-2.6071,-4.5052,0;0,2.0104,0;-3.4731,-6.0052,0;0,-1,0;-3.4657,-2.9975,0;-4.3302,-2.495,0;0,-2,0;-5.1948,-1.9924,0;-3.4731,-5.0052,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4297,-4.7494,0;-1.7322,-5.5026,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,-2.4975,0;-2.9731,-6.0052,0;-3.9731,-6.0052,0;-3.4731,-6.5052,0;.5,-1,0;-.5,-1,0;-3.2144,-2.5652,0;-3.717,-3.4298,0;-4.079,-2.0627,0;-4.5815,-2.9272,0;.5,-2,0;-.5,-2,0;-5.1933,-1.4924,0;-5.6285,-2.2411,0;

Duplicates CHEMBL109763_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p0.sdf

Formula	C₁₇H₂₀BrNO₂
MW	350.25
InChIKey	SBJQOCFOTJYSGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.2807
PSA	44.48
MR	88.9004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.37306
PM7_Total_Energy_ev	-3356.38166
PM7_Electronic_Energy_ev	-23712.81905
PM7_Dipole_Debye	3.38925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	350.91
PM7_COSMO_Volue_cubic_ang	378.41
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.2558899540341115
OPENEYE_Name	2-[5-[2-(4-bromophenyl)ethoxy]-2-methoxy-phenyl]ethanamine
SMILES	c1cc(ccc1CCOc2ccc(c(c2)CCN)OC)Br
Canonical_SMILES	NCCc1cc(OCCc2ccc(cc2)Br)ccc1OC
InChI	1/C17H20BrNO2/c1-20-17-7-6-16(12-14(17)8-10-19)21-11-9-13-2-4-15(18)5-3-13/h2-7,12H,8-11,19H2,1H3
InChI_3D	1S/C17H20BrNO2/c1-20-17-7-6-16(12-14(17)8-10-19)21-11-9-13-2-4-15(18)5-3-13/h2-7,12H,8-11,19H2,1H3
AuxInfo	1/0/N:13,1,2,5,6,3,4,15,14,16,17,7,8,9,12,10,11,21,18,19,20/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;;s8;s9;s15;s14;s16;s11s13;s10s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8631,-4.5,0;-1.7337,-5.0026,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,-2.9975,0;;-2.6012,-3.5001,0;-.866,-3.5,0;-2.6071,-4.5052,0;0,2.0104,0;-3.4731,-6.0052,0;0,-1,0;-3.4657,-2.9975,0;-4.3302,-2.495,0;0,-2,0;-5.1948,-1.9924,0;-3.4731,-5.0052,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4297,-4.7494,0;-1.7322,-5.5026,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,-2.4975,0;-2.9731,-6.0052,0;-3.9731,-6.0052,0;-3.4731,-6.5052,0;.5,-1,0;-.5,-1,0;-3.2144,-2.5652,0;-3.717,-3.4298,0;-4.079,-2.0627,0;-4.5815,-2.9272,0;.5,-2,0;-.5,-2,0;-5.1933,-1.4924,0;-5.6285,-2.2411,0;
Duplicates	CHEMBL109763_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p0.sdf