CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193555 (2536057)

Formula C₁₇H₁₃BrO₂

MW 329.19

InChIKey PIJWBQOLRZNISM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3672

PSA 37.3

MR 83.6305

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.5255

PM7_Total_Energy_ev -3075.97898

PM7_Electronic_Energy_ev -20856.0173

PM7_Dipole_Debye 3.20792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 292.82

PM7_COSMO_Volue_cubic_ang 334.95

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.035533774208786

OPENEYE_Name (2~{E})-2-[(2-bromophenyl)methylene]-5-hydroxy-tetralin-1-one

SMILES c1ccc(c(c1)C=C2C(=O)c3cccc(c3CC2)O)Br

Canonical_SMILES Brc1ccccc1/C=C/1CCc2c(C1=O)cccc2O

InChI 1/C17H13BrO2/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,19H,8-9H2

InChI_3D 1S/C17H13BrO2/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,19H,8-9H2/b12-10+

AuxInfo 1/0/N:1,2,3,5,4,7,6,17,16,15,9,14,10,8,12,11,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;d5;d8;d6s10;d7s9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.7197,1.8821,0;7.5886,1.387,0;;.8679,-.4978,0;5.8536,1.3821,0;0,1.0057,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;.8679,1.5135,0;6.7254,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;.8679,2.5135,0;6.7282,-1.1283,0;6.7182,2.3821,0;8.0205,1.6389,0;-.4327,-.2506,0;.8677,-.9978,0;5.4202,1.6315,0;-.4337,1.2544,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;.4349,2.7635,0;

Duplicates CHEMBL5193555

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193555.sdf

Formula	C₁₇H₁₃BrO₂
MW	329.19
InChIKey	PIJWBQOLRZNISM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3672
PSA	37.3
MR	83.6305
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.5255
PM7_Total_Energy_ev	-3075.97898
PM7_Electronic_Energy_ev	-20856.0173
PM7_Dipole_Debye	3.20792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	292.82
PM7_COSMO_Volue_cubic_ang	334.95
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.035533774208786
OPENEYE_Name	(2~{E})-2-[(2-bromophenyl)methylene]-5-hydroxy-tetralin-1-one
SMILES	c1ccc(c(c1)C=C2C(=O)c3cccc(c3CC2)O)Br
Canonical_SMILES	Brc1ccccc1/C=C/1CCc2c(C1=O)cccc2O
InChI	1/C17H13BrO2/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,19H,8-9H2
InChI_3D	1S/C17H13BrO2/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,19H,8-9H2/b12-10+
AuxInfo	1/0/N:1,2,3,5,4,7,6,17,16,15,9,14,10,8,12,11,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;d5;d8;d6s10;d7s9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.7197,1.8821,0;7.5886,1.387,0;;.8679,-.4978,0;5.8536,1.3821,0;0,1.0057,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;.8679,1.5135,0;6.7254,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;.8679,2.5135,0;6.7282,-1.1283,0;6.7182,2.3821,0;8.0205,1.6389,0;-.4327,-.2506,0;.8677,-.9978,0;5.4202,1.6315,0;-.4337,1.2544,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;.4349,2.7635,0;
Duplicates	CHEMBL5193555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193555.sdf