CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190785 (2533044)

Formula C₁₇H₁₃BrO₂

MW 329.19

InChIKey DAOWPZHNLHOIBS-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 -19.32063

PM7_Total_Energy_ev -3076.0059

PM7_Electronic_Energy_ev -20461.3209

PM7_Dipole_Debye 3.54843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 300.41

PM7_COSMO_Volue_cubic_ang 333.3

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 3.157137914691943

OPENEYE_Name (2~{E})-2-[(4-bromophenyl)methylene]-5-hydroxy-tetralin-1-one

SMILES c1cc2c(c(c1)O)CCC(=Cc3ccc(cc3)Br)C2=O

Canonical_SMILES Brc1ccc(cc1)/C=C/1CCc2c(C1=O)cccc2O

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

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

AuxInfo 1/0/N:1,2,5,3,4,17,6,7,16,15,9,14,12,10,8,11,13,20,19,18/E:(4,5)(7,8)/rA:33nCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d8;d5s10;s6d7;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:;.8679,-.4978,0;6.721,-.1257,0;5.8536,1.3769,0;0,1.0057,0;7.5915,.3768,0;6.7242,1.8794,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;.8679,1.5135,0;7.5976,1.3819,0;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;8.4637,1.8818,0;-.4327,-.2506,0;.8677,-.9978,0;6.7202,-.6257,0;5.4203,1.6264,0;-.4337,1.2544,0;8.0238,.1255,0;6.7228,2.3794,0;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 CHEMBL5190785

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190785.sdf

Formula	C₁₇H₁₃BrO₂
MW	329.19
InChIKey	DAOWPZHNLHOIBS-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	-19.32063
PM7_Total_Energy_ev	-3076.0059
PM7_Electronic_Energy_ev	-20461.3209
PM7_Dipole_Debye	3.54843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	300.41
PM7_COSMO_Volue_cubic_ang	333.3
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	3.157137914691943
OPENEYE_Name	(2~{E})-2-[(4-bromophenyl)methylene]-5-hydroxy-tetralin-1-one
SMILES	c1cc2c(c(c1)O)CCC(=Cc3ccc(cc3)Br)C2=O
Canonical_SMILES	Brc1ccc(cc1)/C=C/1CCc2c(C1=O)cccc2O
InChI	1/C17H13BrO2/c18-13-7-4-11(5-8-13)10-12-6-9-14-15(17(12)20)2-1-3-16(14)19/h1-5,7-8,10,19H,6,9H2
InChI_3D	1S/C17H13BrO2/c18-13-7-4-11(5-8-13)10-12-6-9-14-15(17(12)20)2-1-3-16(14)19/h1-5,7-8,10,19H,6,9H2/b12-10+
AuxInfo	1/0/N:1,2,5,3,4,17,6,7,16,15,9,14,12,10,8,11,13,20,19,18/E:(4,5)(7,8)/rA:33nCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d8;d5s10;s6d7;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:;.8679,-.4978,0;6.721,-.1257,0;5.8536,1.3769,0;0,1.0057,0;7.5915,.3768,0;6.7242,1.8794,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;.8679,1.5135,0;7.5976,1.3819,0;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;8.4637,1.8818,0;-.4327,-.2506,0;.8677,-.9978,0;6.7202,-.6257,0;5.4203,1.6264,0;-.4337,1.2544,0;8.0238,.1255,0;6.7228,2.3794,0;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	CHEMBL5190785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190785.sdf