CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193452 (2535949)

Formula C₁₈H₁₂Br₂O₄

MW 452.1

InChIKey MWDZKISCRHJJNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.4135

PSA 52.6

MR 96.9255

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.08488

PM7_Total_Energy_ev -3997.08957

PM7_Electronic_Energy_ev -28374.21373

PM7_Dipole_Debye 6.79914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 353.91

PM7_COSMO_Volue_cubic_ang 402.69

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 3.731484697617593

OPENEYE_Name 4-(3-bromobenzoyl)-3-(3-bromo-4-methoxy-phenyl)-2~{H}-furan-5-one

SMILES c1cc(cc(c1)Br)C(=O)C2=C(COC2=O)c3ccc(c(c3)Br)OC

Canonical_SMILES COc1ccc(cc1Br)C1=C(C(=O)OC1)C(=O)c1cccc(c1)Br

InChI 1/C18H12Br2O4/c1-23-15-6-5-10(8-14(15)20)13-9-24-18(22)16(13)17(21)11-3-2-4-12(19)7-11/h2-8H,9H2,1H3

InChI_3D 1S/C18H12Br2O4/c1-23-15-6-5-10(8-14(15)20)13-9-24-18(22)16(13)17(21)11-3-2-4-12(19)7-11/h2-8H,9H2,1H3

AuxInfo 1/0/N:18,1,3,5,2,4,7,6,17,8,9,11,13,12,10,14,16,15,23,24,20,19,22,21/rA:36nCCCCCCCCCCCCCCCCCCOOOOBrBrHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3d7;s4;d5s7;s6d10;s8;d13;s14;s9s14;s13;;d15;d16;s15s17;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;/rC:-4.6113,-2.0145,0;1.5816,-.7078,0;-3.6164,-2.116,0;2.172,-1.515,0;-5.0202,-1.0963,0;.1782,-1.7281,0;-3.4353,-.3904,0;.5868,-.8097,0;-3.0264,-1.3086,0;1.7634,-2.4334,0;-4.4344,-.2795,0;.7644,-2.5446,0;;-1.0015,0,0;-1.308,.9518,0;-2.032,-1.4144,0;.3118,.9518,0;3.3479,-3.1329,0;-2.2592,1.2604,0;-1.6264,-2.3285,0;-.5007,1.5426,0;2.3537,-3.2406,0;-4.8412,.634,0;.3579,-3.4583,0;-4.9045,-2.4195,0;1.7849,-.251,0;-3.413,-2.5728,0;2.6692,-1.4619,0;-5.5177,-1.0455,0;-.3192,-1.779,0;-3.1403,.0133,0;.5623,1.3845,0;.7682,.7476,0;3.2941,-2.6358,0;3.4018,-3.6299,0;3.845,-3.079,0;

Duplicates CHEMBL5193452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193452.sdf

Formula	C₁₈H₁₂Br₂O₄
MW	452.1
InChIKey	MWDZKISCRHJJNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.4135
PSA	52.6
MR	96.9255
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.08488
PM7_Total_Energy_ev	-3997.08957
PM7_Electronic_Energy_ev	-28374.21373
PM7_Dipole_Debye	6.79914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	353.91
PM7_COSMO_Volue_cubic_ang	402.69
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	3.731484697617593
OPENEYE_Name	4-(3-bromobenzoyl)-3-(3-bromo-4-methoxy-phenyl)-2~{H}-furan-5-one
SMILES	c1cc(cc(c1)Br)C(=O)C2=C(COC2=O)c3ccc(c(c3)Br)OC
Canonical_SMILES	COc1ccc(cc1Br)C1=C(C(=O)OC1)C(=O)c1cccc(c1)Br
InChI	1/C18H12Br2O4/c1-23-15-6-5-10(8-14(15)20)13-9-24-18(22)16(13)17(21)11-3-2-4-12(19)7-11/h2-8H,9H2,1H3
InChI_3D	1S/C18H12Br2O4/c1-23-15-6-5-10(8-14(15)20)13-9-24-18(22)16(13)17(21)11-3-2-4-12(19)7-11/h2-8H,9H2,1H3
AuxInfo	1/0/N:18,1,3,5,2,4,7,6,17,8,9,11,13,12,10,14,16,15,23,24,20,19,22,21/rA:36nCCCCCCCCCCCCCCCCCCOOOOBrBrHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3d7;s4;d5s7;s6d10;s8;d13;s14;s9s14;s13;;d15;d16;s15s17;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;/rC:-4.6113,-2.0145,0;1.5816,-.7078,0;-3.6164,-2.116,0;2.172,-1.515,0;-5.0202,-1.0963,0;.1782,-1.7281,0;-3.4353,-.3904,0;.5868,-.8097,0;-3.0264,-1.3086,0;1.7634,-2.4334,0;-4.4344,-.2795,0;.7644,-2.5446,0;;-1.0015,0,0;-1.308,.9518,0;-2.032,-1.4144,0;.3118,.9518,0;3.3479,-3.1329,0;-2.2592,1.2604,0;-1.6264,-2.3285,0;-.5007,1.5426,0;2.3537,-3.2406,0;-4.8412,.634,0;.3579,-3.4583,0;-4.9045,-2.4195,0;1.7849,-.251,0;-3.413,-2.5728,0;2.6692,-1.4619,0;-5.5177,-1.0455,0;-.3192,-1.779,0;-3.1403,.0133,0;.5623,1.3845,0;.7682,.7476,0;3.2941,-2.6358,0;3.4018,-3.6299,0;3.845,-3.079,0;
Duplicates	CHEMBL5193452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193452.sdf