CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105663 (5873)

Formula C₁₈H₁₅BrO

MW 327.22

InChIKey BUZWGWLSTGTUDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.0517

PSA 17.07

MR 86.4145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.75699

PM7_Total_Energy_ev -2930.43374

PM7_Electronic_Energy_ev -20952.48814

PM7_Dipole_Debye 3.83304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 293.22

PM7_COSMO_Volue_cubic_ang 344.81

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.863622424108132

OPENEYE_Name (6~{E})-6-[(2-bromophenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3Br)CCC2

Canonical_SMILES Brc1ccccc1/C=C/1CCCc2c(C1=O)cccc2

InChI 1/C18H15BrO/c19-17-11-4-2-7-14(17)12-15-9-5-8-13-6-1-3-10-16(13)18(15)20/h1-4,6-7,10-12H,5,8-9H2

InChI_3D 1S/C18H15BrO/c19-17-11-4-2-7-14(17)12-15-9-5-8-13-6-1-3-10-16(13)18(15)20/h1-4,6-7,10-12H,5,8-9H2/b15-12+

AuxInfo 1/0/N:3,2,1,4,18,7,6,16,17,5,8,15,11,10,14,9,12,13,20,19/rA:35nCCCCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14;s16s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;/rC:3.9567,-.5076,0;-3.2712,-.3488,0;3.9596,.4979,0;-3.8994,-1.1269,0;3.0837,-1.0052,0;-2.2824,-.4981,0;3.0895,1.006,0;-3.5351,-2.0637,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-2.5425,-2.2225,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;1.6481,-2.1108,0;-2.1801,-3.1545,0;4.3887,-.7594,0;-3.4524,.1172,0;4.3936,.7462,0;-4.3935,-1.0501,0;3.0816,-1.5052,0;-1.97,-.1077,0;3.0902,1.506,0;-3.8492,-2.4528,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;

Duplicates CHEMBL105663

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105663.sdf

Formula	C₁₈H₁₅BrO
MW	327.22
InChIKey	BUZWGWLSTGTUDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.0517
PSA	17.07
MR	86.4145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.75699
PM7_Total_Energy_ev	-2930.43374
PM7_Electronic_Energy_ev	-20952.48814
PM7_Dipole_Debye	3.83304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	293.22
PM7_COSMO_Volue_cubic_ang	344.81
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.863622424108132
OPENEYE_Name	(6~{E})-6-[(2-bromophenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3Br)CCC2
Canonical_SMILES	Brc1ccccc1/C=C/1CCCc2c(C1=O)cccc2
InChI	1/C18H15BrO/c19-17-11-4-2-7-14(17)12-15-9-5-8-13-6-1-3-10-16(13)18(15)20/h1-4,6-7,10-12H,5,8-9H2
InChI_3D	1S/C18H15BrO/c19-17-11-4-2-7-14(17)12-15-9-5-8-13-6-1-3-10-16(13)18(15)20/h1-4,6-7,10-12H,5,8-9H2/b15-12+
AuxInfo	1/0/N:3,2,1,4,18,7,6,16,17,5,8,15,11,10,14,9,12,13,20,19/rA:35nCCCCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14;s16s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;/rC:3.9567,-.5076,0;-3.2712,-.3488,0;3.9596,.4979,0;-3.8994,-1.1269,0;3.0837,-1.0052,0;-2.2824,-.4981,0;3.0895,1.006,0;-3.5351,-2.0637,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-2.5425,-2.2225,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;1.6481,-2.1108,0;-2.1801,-3.1545,0;4.3887,-.7594,0;-3.4524,.1172,0;4.3936,.7462,0;-4.3935,-1.0501,0;3.0816,-1.5052,0;-1.97,-.1077,0;3.0902,1.506,0;-3.8492,-2.4528,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;
Duplicates	CHEMBL105663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105663.sdf