CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186462 (2528316)

Formula C₁₇H₂₀BrNO₄

MW 382.25

InChIKey XYHJHUFPCPNZFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.1686

PSA 48.95

MR 93.9027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.97282

PM7_Total_Energy_ev -3945.98127

PM7_Electronic_Energy_ev -28218.08233

PM7_Dipole_Debye 4.45891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 369.8

PM7_COSMO_Volue_cubic_ang 402.69

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 2.421089853626081

OPENEYE_Name ~{N}-[(3-bromo-4-methoxy-phenyl)methyl]-3,4,5-trimethoxy-aniline

SMILES c1cc(c(cc1CNc2cc(c(c(c2)OC)OC)OC)Br)OC

Canonical_SMILES COc1cc(NCc2ccc(c(c2)Br)OC)cc(c1OC)OC

InChI 1/C17H20BrNO4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10H2,1-4H3

InChI_3D 1S/C17H20BrNO4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,17,6,7,12,8,9,10,11,23,18,19,20,21,22/E:(2,3)(8,9)(15,16)(21,22)/rA:43nCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;d9s10;s3d8;;;;;s6;s7s17;s8s13;s9s14;s10s15;s11s16;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;0,2.0104,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates CHEMBL5186462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186462.sdf

Formula	C₁₇H₂₀BrNO₄
MW	382.25
InChIKey	XYHJHUFPCPNZFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.1686
PSA	48.95
MR	93.9027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.97282
PM7_Total_Energy_ev	-3945.98127
PM7_Electronic_Energy_ev	-28218.08233
PM7_Dipole_Debye	4.45891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	369.8
PM7_COSMO_Volue_cubic_ang	402.69
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	2.421089853626081
OPENEYE_Name	~{N}-[(3-bromo-4-methoxy-phenyl)methyl]-3,4,5-trimethoxy-aniline
SMILES	c1cc(c(cc1CNc2cc(c(c(c2)OC)OC)OC)Br)OC
Canonical_SMILES	COc1cc(NCc2ccc(c(c2)Br)OC)cc(c1OC)OC
InChI	1/C17H20BrNO4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10H2,1-4H3
InChI_3D	1S/C17H20BrNO4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,17,6,7,12,8,9,10,11,23,18,19,20,21,22/E:(2,3)(8,9)(15,16)(21,22)/rA:43nCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;d9s10;s3d8;;;;;s6;s7s17;s8s13;s9s14;s10s15;s11s16;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;0,2.0104,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	CHEMBL5186462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186462.sdf