CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188075 (2530013)

Formula C₂₂H₂₄BrNO

MW 398.34

InChIKey VMBHFNDUXYLCIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.05

logP 5.7033

PSA 22

MR 111.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.3744

PM7_Total_Energy_ev -3730.25451

PM7_Electronic_Energy_ev -28720.24639

PM7_Dipole_Debye 6.03671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 404.32

PM7_COSMO_Volue_cubic_ang 452.37

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.4517171254762196

OPENEYE_Name 2-[4-(6-bromohexyl)phenyl]-1-methyl-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)cc(n2C)c3ccc(cc3)CCCCCCBr

Canonical_SMILES BrCCCCCCc1ccc(cc1)c1cc(=O)c2c(n1C)cccc2

InChI 1/C22H24BrNO/c1-24-20-10-6-5-9-19(20)22(25)16-21(24)18-13-11-17(12-14-18)8-4-2-3-7-15-23/h5-6,9-14,16H,2-4,7-8,15H2,1H3

InChI_3D 1S/C22H24BrNO/c1-24-20-10-6-5-9-19(20)22(25)16-21(24)18-13-11-17(12-14-18)8-4-2-3-7-15-23/h5-6,9-14,16H,2-4,7-8,15H2,1H3

AuxInfo 1/0/N:16,19,20,18,1,2,21,17,3,8,6,7,4,5,22,13,11,9,10,12,14,15,25,23,24/E:(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;s9d13;s10s13;;s11;s17;s18;s19;s20;s21;s12s14s16;d15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;.8707,-.4993,0;5.8669,1.3612,0;5.0074,2.8683,0;6.7401,1.8591,0;5.8806,3.3663,0;.8707,1.5185,0;5.005,1.8683,0;1.7371,0,0;6.7514,2.8642,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;2.6154,2.5125,0;7.6201,3.3596,0;8.4887,3.855,0;9.3574,4.3503,0;10.2261,4.8457,0;11.0948,5.3411,0;11.9635,5.8364,0;2.6125,1.5125,0;2.5983,-1.5053,0;12.8321,6.3318,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.8635,.8612,0;4.5754,3.12,0;7.171,1.6055,0;5.8818,3.8663,0;.8707,2.0185,0;3.9121,-.2597,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;7.8678,2.9252,0;7.3724,3.7939,0;8.7364,3.4206,0;8.2411,4.2893,0;9.6051,3.916,0;9.1097,4.7847,0;10.4738,4.4114,0;9.9784,5.28,0;11.3425,4.9067,0;10.8471,5.7754,0;11.7158,6.2708,0;12.2112,5.4021,0;

Duplicates CHEMBL5188075

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188075.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188075.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188075.sdf

Formula	C₂₂H₂₄BrNO
MW	398.34
InChIKey	VMBHFNDUXYLCIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.05
logP	5.7033
PSA	22
MR	111.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.3744
PM7_Total_Energy_ev	-3730.25451
PM7_Electronic_Energy_ev	-28720.24639
PM7_Dipole_Debye	6.03671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	404.32
PM7_COSMO_Volue_cubic_ang	452.37
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.4517171254762196
OPENEYE_Name	2-[4-(6-bromohexyl)phenyl]-1-methyl-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc(n2C)c3ccc(cc3)CCCCCCBr
Canonical_SMILES	BrCCCCCCc1ccc(cc1)c1cc(=O)c2c(n1C)cccc2
InChI	1/C22H24BrNO/c1-24-20-10-6-5-9-19(20)22(25)16-21(24)18-13-11-17(12-14-18)8-4-2-3-7-15-23/h5-6,9-14,16H,2-4,7-8,15H2,1H3
InChI_3D	1S/C22H24BrNO/c1-24-20-10-6-5-9-19(20)22(25)16-21(24)18-13-11-17(12-14-18)8-4-2-3-7-15-23/h5-6,9-14,16H,2-4,7-8,15H2,1H3
AuxInfo	1/0/N:16,19,20,18,1,2,21,17,3,8,6,7,4,5,22,13,11,9,10,12,14,15,25,23,24/E:(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;s9d13;s10s13;;s11;s17;s18;s19;s20;s21;s12s14s16;d15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;.8707,-.4993,0;5.8669,1.3612,0;5.0074,2.8683,0;6.7401,1.8591,0;5.8806,3.3663,0;.8707,1.5185,0;5.005,1.8683,0;1.7371,0,0;6.7514,2.8642,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;2.6154,2.5125,0;7.6201,3.3596,0;8.4887,3.855,0;9.3574,4.3503,0;10.2261,4.8457,0;11.0948,5.3411,0;11.9635,5.8364,0;2.6125,1.5125,0;2.5983,-1.5053,0;12.8321,6.3318,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.8635,.8612,0;4.5754,3.12,0;7.171,1.6055,0;5.8818,3.8663,0;.8707,2.0185,0;3.9121,-.2597,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;7.8678,2.9252,0;7.3724,3.7939,0;8.7364,3.4206,0;8.2411,4.2893,0;9.6051,3.916,0;9.1097,4.7847,0;10.4738,4.4114,0;9.9784,5.28,0;11.3425,4.9067,0;10.8471,5.7754,0;11.7158,6.2708,0;12.2112,5.4021,0;
Duplicates	CHEMBL5188075
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188075.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188075.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188075.sdf