CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192177 (2534545)

Formula C₁₅H₁₄BrNO₂

MW 320.19

InChIKey IEDUVHKPJWPPQY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.7119

PSA 38.33

MR 79.4337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.11213

PM7_Total_Energy_ev -3030.3812

PM7_Electronic_Energy_ev -19598.99071

PM7_Dipole_Debye 4.42333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 307.26

PM7_COSMO_Volue_cubic_ang 329.4

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.4896220719701256

OPENEYE_Name ~{N}-(3-bromophenyl)-2-(4-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)Br)NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)Br

InChI 1/C15H14BrNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14BrNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)

AuxInfo 1/1/N:14,1,7,4,2,3,5,6,15,8,9,12,10,11,13,19,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;;s9s13;s10s13;d13;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;4.3274,-3.5101,0;5.1971,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;4.3252,-4.0101,0;5.6297,-1.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;

Duplicates CHEMBL5192177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192177.sdf

Formula	C₁₅H₁₄BrNO₂
MW	320.19
InChIKey	IEDUVHKPJWPPQY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.7119
PSA	38.33
MR	79.4337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.11213
PM7_Total_Energy_ev	-3030.3812
PM7_Electronic_Energy_ev	-19598.99071
PM7_Dipole_Debye	4.42333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	307.26
PM7_COSMO_Volue_cubic_ang	329.4
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.4896220719701256
OPENEYE_Name	~{N}-(3-bromophenyl)-2-(4-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)Br)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)Br
InChI	1/C15H14BrNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14BrNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)
AuxInfo	1/1/N:14,1,7,4,2,3,5,6,15,8,9,12,10,11,13,19,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;;s9s13;s10s13;d13;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;4.3274,-3.5101,0;5.1971,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;4.3252,-4.0101,0;5.6297,-1.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;
Duplicates	CHEMBL5192177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192177.sdf