CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195170 (2537852)

Formula C₁₉H₁₅BrN₂O₂

MW 383.24

InChIKey QKZYRHQMFONYFH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.8542

PSA 51.1

MR 98.5387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.59573

PM7_Total_Energy_ev -3720.88284

PM7_Electronic_Energy_ev -27179.39603

PM7_Dipole_Debye 5.29253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 349.39

PM7_COSMO_Volue_cubic_ang 394.73

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.6699675291073737

OPENEYE_Name 2-(2-bromophenyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide

SMILES c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccccc3Br

Canonical_SMILES O=C(Cc1ccccc1Br)Nc1ccc(=O)n(c1)c1ccccc1

InChI 1/C19H15BrN2O2/c20-17-9-5-4-6-14(17)12-18(23)21-15-10-11-19(24)22(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,21,23)/f/h21H

InChI_3D 1S/C19H15BrN2O2/c20-17-9-5-4-6-14(17)12-18(23)21-15-10-11-19(24)22(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,21,23)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9,13,14,19,15,10,16,11,12,18,17,24,21,20,23,22/E:(2,3)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13d15;s14;;s10s18;s11s15s17;s16s18;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s21;/rC:0,5.0208,0;6.0653,-.5048,0;.8675,4.5233,0;-.8675,4.5233,0;6.0697,-1.5049,0;5.1999,-.0036,0;.8675,3.5181,0;-.8675,3.5181,0;5.1999,-2.0088,0;4.3301,-.5075,0;0,3.0104,0;4.3257,-1.5127,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;3.4605,-2.014,0;0,5.5208,0;6.4979,-.2542,0;1.3002,4.7739,0;-1.3001,4.7739,0;6.5034,-1.7536,0;5.1999,.4964,0;1.3012,3.2694,0;-1.3012,3.2694,0;5.2021,-2.5088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5195170

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195170.sdf

Formula	C₁₉H₁₅BrN₂O₂
MW	383.24
InChIKey	QKZYRHQMFONYFH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.8542
PSA	51.1
MR	98.5387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.59573
PM7_Total_Energy_ev	-3720.88284
PM7_Electronic_Energy_ev	-27179.39603
PM7_Dipole_Debye	5.29253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	349.39
PM7_COSMO_Volue_cubic_ang	394.73
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.6699675291073737
OPENEYE_Name	2-(2-bromophenyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide
SMILES	c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccccc3Br
Canonical_SMILES	O=C(Cc1ccccc1Br)Nc1ccc(=O)n(c1)c1ccccc1
InChI	1/C19H15BrN2O2/c20-17-9-5-4-6-14(17)12-18(23)21-15-10-11-19(24)22(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,21,23)/f/h21H
InChI_3D	1S/C19H15BrN2O2/c20-17-9-5-4-6-14(17)12-18(23)21-15-10-11-19(24)22(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,21,23)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9,13,14,19,15,10,16,11,12,18,17,24,21,20,23,22/E:(2,3)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13d15;s14;;s10s18;s11s15s17;s16s18;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s21;/rC:0,5.0208,0;6.0653,-.5048,0;.8675,4.5233,0;-.8675,4.5233,0;6.0697,-1.5049,0;5.1999,-.0036,0;.8675,3.5181,0;-.8675,3.5181,0;5.1999,-2.0088,0;4.3301,-.5075,0;0,3.0104,0;4.3257,-1.5127,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;3.4605,-2.014,0;0,5.5208,0;6.4979,-.2542,0;1.3002,4.7739,0;-1.3001,4.7739,0;6.5034,-1.7536,0;5.1999,.4964,0;1.3012,3.2694,0;-1.3012,3.2694,0;5.2021,-2.5088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5195170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195170.sdf