CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109763_p7 (10515)

Formula C₁₇H₂₁BrNO₂

MW 351.26

InChIKey SBJQOCFOTJYSGU-WNJGQBHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.8636

PSA 46.1

MR 90.1581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.75102

PM7_Total_Energy_ev -3363.53179

PM7_Electronic_Energy_ev -24216.51569

PM7_Dipole_Debye 24.7818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.013

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 352.07

PM7_COSMO_Volue_cubic_ang 381.71

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 11.013

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -7.343

PM7_Electronigativity_ev 7.343

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 7.346001226158038

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

SMILES c1cc(ccc1CCOc2ccc(c(c2)CC[NH3+])OC)Br

Canonical_SMILES COc1ccc(cc1CC[NH3+])OCCc1ccc(cc1)Br

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/p+1/fC17H21BrNO2/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHHHHHH/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;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;4.9435,-1.5601,0;5.4461,-2.4247,0;5.6271,-1.7411,0;

Duplicates CHEMBL109763_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p7.sdf

Formula	C₁₇H₂₁BrNO₂
MW	351.26
InChIKey	SBJQOCFOTJYSGU-WNJGQBHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.8636
PSA	46.1
MR	90.1581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.75102
PM7_Total_Energy_ev	-3363.53179
PM7_Electronic_Energy_ev	-24216.51569
PM7_Dipole_Debye	24.7818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.013
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	352.07
PM7_COSMO_Volue_cubic_ang	381.71
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	11.013
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-7.343
PM7_Electronigativity_ev	7.343
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	7.346001226158038
OPENEYE_Name	2-[5-[2-(4-bromophenyl)ethoxy]-2-methoxy-phenyl]ethylammonium
SMILES	c1cc(ccc1CCOc2ccc(c(c2)CC[NH3+])OC)Br
Canonical_SMILES	COc1ccc(cc1CC[NH3+])OCCc1ccc(cc1)Br
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/p+1/fC17H21BrNO2/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHHHHHH/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;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;4.9435,-1.5601,0;5.4461,-2.4247,0;5.6271,-1.7411,0;
Duplicates	CHEMBL109763_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109763_p7.sdf