CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192540 (2534936)

Formula C₁₉H₁₄Br₂O₂

MW 434.13

InChIKey BTWPKAXYWJLVHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.2779

PSA 26.3

MR 99.944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.39906

PM7_Total_Energy_ev -3556.61393

PM7_Electronic_Energy_ev -24703.32443

PM7_Dipole_Debye 1.22723

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 359.85

PM7_COSMO_Volue_cubic_ang 402.49

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 3.205987288135593

OPENEYE_Name (3~{E},5~{E})-3,5-bis[(4-bromophenyl)methylene]tetrahydropyran-4-one

SMILES c1cc(ccc1C=C2C(=O)C(=Cc3ccc(cc3)Br)COC2)Br

Canonical_SMILES O=C1/C(=C/c2ccc(cc2)Br)/COC/C/1=Cc1ccc(cc1)Br

InChI 1/C19H14Br2O2/c20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2

InChI_3D 1S/C19H14Br2O2/c20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2/b15-9+,16-10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,16,17,18,19,9,10,14,15,11,12,13,22,23,20,21/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOBrBrHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s9w14;s10w15;s14;s15;d13;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;/rC:-4.1135,.3653,0;-3.2482,1.8691,0;4.1135,.3653,0;3.2482,1.8691,0;-4.9847,.8666,0;-4.1194,2.3704,0;4.9847,.8666,0;4.1194,2.3704,0;-3.2496,.869,0;3.2496,.869,0;-4.9921,1.8717,0;4.9921,1.8717,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-5.8589,2.3705,0;5.8589,2.3705,0;-4.112,-.1347,0;-2.8151,2.1191,0;4.112,-.1347,0;2.8151,2.1191,0;-5.4166,.6147,0;-4.1187,2.8704,0;5.4166,.6147,0;4.1187,2.8704,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates CHEMBL5192540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192540.sdf

Formula	C₁₉H₁₄Br₂O₂
MW	434.13
InChIKey	BTWPKAXYWJLVHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.2779
PSA	26.3
MR	99.944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.39906
PM7_Total_Energy_ev	-3556.61393
PM7_Electronic_Energy_ev	-24703.32443
PM7_Dipole_Debye	1.22723
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	359.85
PM7_COSMO_Volue_cubic_ang	402.49
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	3.205987288135593
OPENEYE_Name	(3~{E},5~{E})-3,5-bis[(4-bromophenyl)methylene]tetrahydropyran-4-one
SMILES	c1cc(ccc1C=C2C(=O)C(=Cc3ccc(cc3)Br)COC2)Br
Canonical_SMILES	O=C1/C(=C/c2ccc(cc2)Br)/COC/C/1=Cc1ccc(cc1)Br
InChI	1/C19H14Br2O2/c20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2
InChI_3D	1S/C19H14Br2O2/c20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2/b15-9+,16-10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,16,17,18,19,9,10,14,15,11,12,13,22,23,20,21/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOBrBrHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s9w14;s10w15;s14;s15;d13;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;/rC:-4.1135,.3653,0;-3.2482,1.8691,0;4.1135,.3653,0;3.2482,1.8691,0;-4.9847,.8666,0;-4.1194,2.3704,0;4.9847,.8666,0;4.1194,2.3704,0;-3.2496,.869,0;3.2496,.869,0;-4.9921,1.8717,0;4.9921,1.8717,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-5.8589,2.3705,0;5.8589,2.3705,0;-4.112,-.1347,0;-2.8151,2.1191,0;4.112,-.1347,0;2.8151,2.1191,0;-5.4166,.6147,0;-4.1187,2.8704,0;5.4166,.6147,0;4.1187,2.8704,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	CHEMBL5192540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192540.sdf