CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191765 (2534100)

Formula C₁₆H₁₈BrNO₃

MW 352.23

InChIKey ASTKIQNPOXNPAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.16

PSA 39.72

MR 87.4107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.77034

PM7_Total_Energy_ev -3501.14719

PM7_Electronic_Energy_ev -24241.46436

PM7_Dipole_Debye 2.5006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 342.56

PM7_COSMO_Volue_cubic_ang 370.28

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 2.5730797900968785

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

SMILES c1cc(ccc1CNc2cc(c(c(c2)OC)OC)OC)Br

Canonical_SMILES COc1cc(NCc2ccc(cc2)Br)cc(c1OC)OC

InChI 1/C16H18BrNO3/c1-19-14-8-13(9-15(20-2)16(14)21-3)18-10-11-4-6-12(17)7-5-11/h4-9,18H,10H2,1-3H3

InChI_3D 1S/C16H18BrNO3/c1-19-14-8-13(9-15(20-2)16(14)21-3)18-10-11-4-6-12(17)7-5-11/h4-9,18H,10H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,16,7,12,8,9,10,11,21,17,18,19,20/E:(1,2)(4,5)(6,7)(8,9)(14,15)(19,20)/rA:39nCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;;;s7;s8s16;s9s13;s10s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-1.9975,0;.8631,-3.5,0;;.866,-2.5,0;2.6012,-2.5001,0;1.7337,-4.0026,0;2.6071,-3.5052,0;0,2.0104,0;3.4627,-.9975,0;2.5952,-5.5052,0;4.3391,-3.5052,0;0,-1,0;0,-2,0;3.4657,-1.9975,0;1.7307,-5.0026,0;3.4731,-4.0052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.4975,0;.4297,-3.7494,0;2.9628,-.999,0;3.9627,-.996,0;3.4613,-.4975,0;2.8465,-5.0729,0;2.344,-5.9374,0;3.0275,-5.7565,0;4.0891,-3.0722,0;4.5891,-3.9382,0;4.7721,-3.2552,0;.5,-1,0;-.5,-1,0;-.433,-2.25,0;

Duplicates CHEMBL5191765

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191765.sdf

Formula	C₁₆H₁₈BrNO₃
MW	352.23
InChIKey	ASTKIQNPOXNPAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.16
PSA	39.72
MR	87.4107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.77034
PM7_Total_Energy_ev	-3501.14719
PM7_Electronic_Energy_ev	-24241.46436
PM7_Dipole_Debye	2.5006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	342.56
PM7_COSMO_Volue_cubic_ang	370.28
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	2.5730797900968785
OPENEYE_Name	~{N}-[(4-bromophenyl)methyl]-3,4,5-trimethoxy-aniline
SMILES	c1cc(ccc1CNc2cc(c(c(c2)OC)OC)OC)Br
Canonical_SMILES	COc1cc(NCc2ccc(cc2)Br)cc(c1OC)OC
InChI	1/C16H18BrNO3/c1-19-14-8-13(9-15(20-2)16(14)21-3)18-10-11-4-6-12(17)7-5-11/h4-9,18H,10H2,1-3H3
InChI_3D	1S/C16H18BrNO3/c1-19-14-8-13(9-15(20-2)16(14)21-3)18-10-11-4-6-12(17)7-5-11/h4-9,18H,10H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,16,7,12,8,9,10,11,21,17,18,19,20/E:(1,2)(4,5)(6,7)(8,9)(14,15)(19,20)/rA:39nCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;;;s7;s8s16;s9s13;s10s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-1.9975,0;.8631,-3.5,0;;.866,-2.5,0;2.6012,-2.5001,0;1.7337,-4.0026,0;2.6071,-3.5052,0;0,2.0104,0;3.4627,-.9975,0;2.5952,-5.5052,0;4.3391,-3.5052,0;0,-1,0;0,-2,0;3.4657,-1.9975,0;1.7307,-5.0026,0;3.4731,-4.0052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.4975,0;.4297,-3.7494,0;2.9628,-.999,0;3.9627,-.996,0;3.4613,-.4975,0;2.8465,-5.0729,0;2.344,-5.9374,0;3.0275,-5.7565,0;4.0891,-3.0722,0;4.5891,-3.9382,0;4.7721,-3.2552,0;.5,-1,0;-.5,-1,0;-.433,-2.25,0;
Duplicates	CHEMBL5191765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191765.sdf