CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198615 (2541540)

Formula C₁₅H₁₄BrNO₃

MW 336.18

InChIKey XLCVIUNLASFRSY-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.8359

PSA 61.55

MR 79.7079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.86159

PM7_Total_Energy_ev -3325.30455

PM7_Electronic_Energy_ev -21553.01284

PM7_Dipole_Debye 5.85824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 315.57

PM7_COSMO_Volue_cubic_ang 339.67

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.861093457680604

OPENEYE_Name 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide

SMILES c1cc(cc(c1)Br)COc2ccc(c(c2)OC)C(=O)N

Canonical_SMILES COc1cc(OCc2cccc(c2)Br)ccc1C(=O)N

InChI 1/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)/f/h17H2

InChI_3D 1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)

AuxInfo 1/1/N:14,1,3,5,4,2,6,7,15,9,12,10,8,11,13,20,16,17,18,19/F:m/rA:34nCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s4d7;s7d8;d5s6;s8;;s9;s13;d13;s11s14;s10s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;4.3323,1.4963,0;;3.4678,.9938,0;-.8675,1.5027,0;.8675,1.5027,0;4.3354,-.5089,0;5.2029,.9937,0;.8675,.4975,0;3.4648,-.0063,0;5.2088,-.0114,0;0,2.0104,0;6.0674,1.4962,0;6.0748,-1.5114,0;1.7328,-.0038,0;6.0645,2.4962,0;6.9349,.9988,0;6.0748,-.5114,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;4.3316,1.9963,0;0,-.5,0;3.0347,1.2438,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3339,-1.0089,0;6.5748,-1.5114,0;5.5748,-1.5114,0;6.0748,-2.0114,0;1.4822,-.4364,0;1.9834,.4289,0;5.6307,2.745,0;6.4967,2.7475,0;

Duplicates CHEMBL5198615

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198615.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198615.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198615.sdf

Formula	C₁₅H₁₄BrNO₃
MW	336.18
InChIKey	XLCVIUNLASFRSY-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.8359
PSA	61.55
MR	79.7079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.86159
PM7_Total_Energy_ev	-3325.30455
PM7_Electronic_Energy_ev	-21553.01284
PM7_Dipole_Debye	5.85824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	315.57
PM7_COSMO_Volue_cubic_ang	339.67
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.861093457680604
OPENEYE_Name	4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide
SMILES	c1cc(cc(c1)Br)COc2ccc(c(c2)OC)C(=O)N
Canonical_SMILES	COc1cc(OCc2cccc(c2)Br)ccc1C(=O)N
InChI	1/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)/f/h17H2
InChI_3D	1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)
AuxInfo	1/1/N:14,1,3,5,4,2,6,7,15,9,12,10,8,11,13,20,16,17,18,19/F:m/rA:34nCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s4d7;s7d8;d5s6;s8;;s9;s13;d13;s11s14;s10s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;4.3323,1.4963,0;;3.4678,.9938,0;-.8675,1.5027,0;.8675,1.5027,0;4.3354,-.5089,0;5.2029,.9937,0;.8675,.4975,0;3.4648,-.0063,0;5.2088,-.0114,0;0,2.0104,0;6.0674,1.4962,0;6.0748,-1.5114,0;1.7328,-.0038,0;6.0645,2.4962,0;6.9349,.9988,0;6.0748,-.5114,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;4.3316,1.9963,0;0,-.5,0;3.0347,1.2438,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3339,-1.0089,0;6.5748,-1.5114,0;5.5748,-1.5114,0;6.0748,-2.0114,0;1.4822,-.4364,0;1.9834,.4289,0;5.6307,2.745,0;6.4967,2.7475,0;
Duplicates	CHEMBL5198615
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198615.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198615.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198615.sdf