CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188017 (2529959)

Formula C₂₆H₁₆Br₂O₆

MW 584.22

InChIKey OEMKKLGLANMKHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.76

logP 6.1833

PSA 71.06

MR 132.601

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.78023

PM7_Total_Energy_ev -5622.57411

PM7_Electronic_Energy_ev -46679.51036

PM7_Dipole_Debye 5.28836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.874

PM7_COSMO_Area_square_ang 470.46

PM7_COSMO_Volue_cubic_ang 542.94

PM7_Electron_Affinity_ev 1.874

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 4.1472410112359555

OPENEYE_Name (5~{Z})-5-(1,3-benzodioxol-5-ylmethylene)-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)furan-2-one

SMILES c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc4c(c3)OCO4)C(=O)c5ccc(cc5)Br)Br)OC

Canonical_SMILES COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc2c(c1)OCO2)C(=O)c1ccc(cc1)Br

InChI 1/C26H16Br2O6/c1-31-19-9-5-16(12-18(19)28)23-22(11-14-2-8-20-21(10-14)33-13-32-20)34-26(30)24(23)25(29)15-3-6-17(27)7-4-15/h2-12H,13H2,1H3

InChI_3D 1S/C26H16Br2O6/c1-31-19-9-5-16(12-18(19)28)23-22(11-14-2-8-20-21(10-14)33-13-32-20)34-26(30)24(23)25(29)15-3-6-17(27)7-4-15/h2-12H,13H2,1H3/b22-11-

AuxInfo 1/0/N:26,2,3,4,1,7,8,5,6,10,23,9,25,13,12,11,17,18,16,14,15,21,19,20,24,22,33,34,28,27,32,29,30,31/E:(3,4)(6,7)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHH/rB:;;;d2;d1;d3;s4;;;s1d9;s3d4;s2d10;s5;s10d14;s6;s7d8;s9d16;s11;d19;s19;s20;s13w21;s12s20;;;d22;d24;s14s25;s15s25;s21s22;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s25;s25;s26;s26;s26;/rC:-3.3692,-3.4519,0;;-2.5761,-7.182,0;-.991,-6.4767,0;.868,.5079,0;-4.3215,-3.1468,0;-2.1675,-8.1004,0;-.5823,-7.395,0;-2.8349,-1.8011,0;.868,-1.5037,0;-2.6248,-2.7841,0;-1.9858,-6.3748,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.5316,-2.1638,0;-1.1685,-8.2116,0;-3.7894,-1.486,0;-1.6738,-3.0934,0;-1.3634,-4.0456,0;-.8639,-2.507,0;-.3619,-4.047,0;-.8653,-1.507,0;-2.3924,-5.4612,0;3.2858,-.5036,0;-6.2243,-2.5308,0;.2256,-4.8563,0;-3.3868,-5.3564,0;2.6938,.311,0;2.6938,-1.3184,0;-.052,-3.0914,0;-5.4839,-1.8586,0;-.762,-9.1252,0;-3.9984,-.508,0;-3.2646,-3.9409,0;-.4337,.2487,0;-3.0733,-7.1289,0;-.6976,-6.0718,0;.868,1.0079,0;-4.6922,-3.4823,0;-2.4627,-8.504,0;-.0849,-7.446,0;-2.4627,-1.4672,0;.8677,-2.0037,0;-1.2987,-1.2576,0;3.6573,-.169,0;3.6574,-.8382,0;-5.8882,-2.901,0;-6.5604,-2.1606,0;-6.5945,-2.8669,0;

Duplicates CHEMBL5188017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188017.sdf

Formula	C₂₆H₁₆Br₂O₆
MW	584.22
InChIKey	OEMKKLGLANMKHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.76
logP	6.1833
PSA	71.06
MR	132.601
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.78023
PM7_Total_Energy_ev	-5622.57411
PM7_Electronic_Energy_ev	-46679.51036
PM7_Dipole_Debye	5.28836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.874
PM7_COSMO_Area_square_ang	470.46
PM7_COSMO_Volue_cubic_ang	542.94
PM7_Electron_Affinity_ev	1.874
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	4.1472410112359555
OPENEYE_Name	(5~{Z})-5-(1,3-benzodioxol-5-ylmethylene)-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)furan-2-one
SMILES	c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc4c(c3)OCO4)C(=O)c5ccc(cc5)Br)Br)OC
Canonical_SMILES	COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc2c(c1)OCO2)C(=O)c1ccc(cc1)Br
InChI	1/C26H16Br2O6/c1-31-19-9-5-16(12-18(19)28)23-22(11-14-2-8-20-21(10-14)33-13-32-20)34-26(30)24(23)25(29)15-3-6-17(27)7-4-15/h2-12H,13H2,1H3
InChI_3D	1S/C26H16Br2O6/c1-31-19-9-5-16(12-18(19)28)23-22(11-14-2-8-20-21(10-14)33-13-32-20)34-26(30)24(23)25(29)15-3-6-17(27)7-4-15/h2-12H,13H2,1H3/b22-11-
AuxInfo	1/0/N:26,2,3,4,1,7,8,5,6,10,23,9,25,13,12,11,17,18,16,14,15,21,19,20,24,22,33,34,28,27,32,29,30,31/E:(3,4)(6,7)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHH/rB:;;;d2;d1;d3;s4;;;s1d9;s3d4;s2d10;s5;s10d14;s6;s7d8;s9d16;s11;d19;s19;s20;s13w21;s12s20;;;d22;d24;s14s25;s15s25;s21s22;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s25;s25;s26;s26;s26;/rC:-3.3692,-3.4519,0;;-2.5761,-7.182,0;-.991,-6.4767,0;.868,.5079,0;-4.3215,-3.1468,0;-2.1675,-8.1004,0;-.5823,-7.395,0;-2.8349,-1.8011,0;.868,-1.5037,0;-2.6248,-2.7841,0;-1.9858,-6.3748,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.5316,-2.1638,0;-1.1685,-8.2116,0;-3.7894,-1.486,0;-1.6738,-3.0934,0;-1.3634,-4.0456,0;-.8639,-2.507,0;-.3619,-4.047,0;-.8653,-1.507,0;-2.3924,-5.4612,0;3.2858,-.5036,0;-6.2243,-2.5308,0;.2256,-4.8563,0;-3.3868,-5.3564,0;2.6938,.311,0;2.6938,-1.3184,0;-.052,-3.0914,0;-5.4839,-1.8586,0;-.762,-9.1252,0;-3.9984,-.508,0;-3.2646,-3.9409,0;-.4337,.2487,0;-3.0733,-7.1289,0;-.6976,-6.0718,0;.868,1.0079,0;-4.6922,-3.4823,0;-2.4627,-8.504,0;-.0849,-7.446,0;-2.4627,-1.4672,0;.8677,-2.0037,0;-1.2987,-1.2576,0;3.6573,-.169,0;3.6574,-.8382,0;-5.8882,-2.901,0;-6.5604,-2.1606,0;-6.5945,-2.8669,0;
Duplicates	CHEMBL5188017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188017.sdf