CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198396 (2541318)

Formula C₁₇H₁₃BrO₂

MW 329.19

InChIKey WCZFHUHOUZFVFX-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 -22.38705

PM7_Total_Energy_ev -3076.13572

PM7_Electronic_Energy_ev -20384.77444

PM7_Dipole_Debye 4.01423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 301.21

PM7_COSMO_Volue_cubic_ang 334.26

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.987615473898766

OPENEYE_Name (2~{E})-2-[(3-bromophenyl)methylene]-6-hydroxy-tetralin-1-one

SMILES c1cc(cc(c1)Br)C=C2C(=O)c3ccc(cc3CC2)O

Canonical_SMILES Oc1ccc2c(c1)CC/C(=Cc1cccc(c1)Br)/C2=O

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

InChI_3D 1S/C17H13BrO2/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,19H,4-5H2/b13-8+

AuxInfo 1/0/N:1,3,5,16,17,4,2,15,6,7,9,10,14,12,11,8,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:7.5914,.3742,0;.8679,-.4978,0;6.7231,-.1219,0;;7.593,1.3794,0;5.858,1.3821,0;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;0,1.0057,0;6.7263,1.8885,0;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;-.8675,1.5032,0;6.7279,2.8885,0;8.0237,.1229,0;.8677,-.9978,0;6.7223,-.6219,0;-.4327,-.2506,0;8.0271,1.6274,0;5.4246,1.6315,0;.8679,2.0135,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-1.2998,1.2519,0;

Duplicates CHEMBL5198396

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198396.sdf

Formula	C₁₇H₁₃BrO₂
MW	329.19
InChIKey	WCZFHUHOUZFVFX-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	-22.38705
PM7_Total_Energy_ev	-3076.13572
PM7_Electronic_Energy_ev	-20384.77444
PM7_Dipole_Debye	4.01423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	301.21
PM7_COSMO_Volue_cubic_ang	334.26
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.987615473898766
OPENEYE_Name	(2~{E})-2-[(3-bromophenyl)methylene]-6-hydroxy-tetralin-1-one
SMILES	c1cc(cc(c1)Br)C=C2C(=O)c3ccc(cc3CC2)O
Canonical_SMILES	Oc1ccc2c(c1)CC/C(=Cc1cccc(c1)Br)/C2=O
InChI	1/C17H13BrO2/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,19H,4-5H2
InChI_3D	1S/C17H13BrO2/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,19H,4-5H2/b13-8+
AuxInfo	1/0/N:1,3,5,16,17,4,2,15,6,7,9,10,14,12,11,8,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:7.5914,.3742,0;.8679,-.4978,0;6.7231,-.1219,0;;7.593,1.3794,0;5.858,1.3821,0;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;0,1.0057,0;6.7263,1.8885,0;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;-.8675,1.5032,0;6.7279,2.8885,0;8.0237,.1229,0;.8677,-.9978,0;6.7223,-.6219,0;-.4327,-.2506,0;8.0271,1.6274,0;5.4246,1.6315,0;.8679,2.0135,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-1.2998,1.2519,0;
Duplicates	CHEMBL5198396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198396.sdf