CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195189 (2537873)

Formula C₂₈H₂₂Br₂O₇

MW 630.29

InChIKey OBDRFIPONWUBEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.6

logP 6.4804

PSA 80.29

MR 146.014

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.45601

PM7_Total_Energy_ev -6244.73789

PM7_Electronic_Energy_ev -56574.59202

PM7_Dipole_Debye 5.87485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 521.02

PM7_COSMO_Volue_cubic_ang 613.36

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.546660822567888

OPENEYE_Name (5~{Z})-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)-5-[(2,4,6-trimethoxyphenyl)methylene]furan-2-one

SMILES c1cc(c(cc1C2=C(C(=O)OC2=Cc3c(cc(cc3OC)OC)OC)C(=O)c4ccc(cc4)Br)Br)OC

Canonical_SMILES COc1cc(OC)cc(c1/C=C/1OC(=O)C(=C1c1ccc(c(c1)Br)OC)C(=O)c1ccc(cc1)Br)OC

InChI 1/C28H22Br2O7/c1-33-18-12-22(35-3)19(23(13-18)36-4)14-24-25(16-7-10-21(34-2)20(30)11-16)26(28(32)37-24)27(31)15-5-8-17(29)9-6-15/h5-14H,1-4H3

InChI_3D 1S/C28H22Br2O7/c1-33-18-12-22(35-3)19(23(13-18)36-4)14-24-25(16-7-10-21(34-2)20(30)11-16)26(28(32)37-24)27(31)15-5-8-17(29)9-6-15/h5-14H,1-4H3/b24-14-

AuxInfo 1/0/N:26,25,27,28,2,3,1,5,6,4,7,8,9,23,11,10,17,14,12,18,13,15,16,21,19,20,24,22,36,37,30,29,33,32,34,35,31/E:(3,4)(5,6)(8,9)(12,13)(22,23)(35,36)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;;s4;d8s9;s8d12;d9s12;s5d6;s7d13;s10;d19;s19;s20;s12w21;s11s20;;;;;d22;d24;s21s22;s13s25;s14s26;s15s27;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-1.5834,-.7039,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.1758,-1.5096,0;4.6074,-2.0213,0;4.4281,-.2956,0;-.1825,-1.7277,0;-2.7876,4.2575,0;-1.0916,4.6239,0;-.5888,-.8082,0;3.0231,-1.3137,0;-1.6222,2.972,0;-1.7695,-2.429,0;-2.0487,4.9313,0;-2.5793,3.2794,0;-.8736,3.6427,0;5.0227,-1.106,0;-.7708,-2.5427,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;-1.9604,-4.1505,0;-3.2138,6.2129,0;-3.1114,1.6311,0;.8194,4.0085,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-2.2613,5.9085,0;-3.3211,2.6089,0;.0785,3.3369,0;6.0173,-1.0026,0;-.3666,-3.4574,0;-1.7855,-.2465,0;3.403,-2.5814,0;3.1343,.005,0;-2.6728,-1.4552,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-3.2637,4.4104,0;-.7222,4.9608,0;-1.6291,.9257,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;-3.3661,5.7366,0;-3.0616,6.6892,0;-3.6901,6.3651,0;-2.6225,1.736,0;-3.6002,1.5263,0;-3.0065,1.1423,0;.4836,4.379,0;1.1552,3.6381,0;1.1899,4.3443,0;

Duplicates CHEMBL5195189

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195189.sdf

Formula	C₂₈H₂₂Br₂O₇
MW	630.29
InChIKey	OBDRFIPONWUBEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.6
logP	6.4804
PSA	80.29
MR	146.014
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.45601
PM7_Total_Energy_ev	-6244.73789
PM7_Electronic_Energy_ev	-56574.59202
PM7_Dipole_Debye	5.87485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	521.02
PM7_COSMO_Volue_cubic_ang	613.36
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.546660822567888
OPENEYE_Name	(5~{Z})-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)-5-[(2,4,6-trimethoxyphenyl)methylene]furan-2-one
SMILES	c1cc(c(cc1C2=C(C(=O)OC2=Cc3c(cc(cc3OC)OC)OC)C(=O)c4ccc(cc4)Br)Br)OC
Canonical_SMILES	COc1cc(OC)cc(c1/C=C/1OC(=O)C(=C1c1ccc(c(c1)Br)OC)C(=O)c1ccc(cc1)Br)OC
InChI	1/C28H22Br2O7/c1-33-18-12-22(35-3)19(23(13-18)36-4)14-24-25(16-7-10-21(34-2)20(30)11-16)26(28(32)37-24)27(31)15-5-8-17(29)9-6-15/h5-14H,1-4H3
InChI_3D	1S/C28H22Br2O7/c1-33-18-12-22(35-3)19(23(13-18)36-4)14-24-25(16-7-10-21(34-2)20(30)11-16)26(28(32)37-24)27(31)15-5-8-17(29)9-6-15/h5-14H,1-4H3/b24-14-
AuxInfo	1/0/N:26,25,27,28,2,3,1,5,6,4,7,8,9,23,11,10,17,14,12,18,13,15,16,21,19,20,24,22,36,37,30,29,33,32,34,35,31/E:(3,4)(5,6)(8,9)(12,13)(22,23)(35,36)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;;s4;d8s9;s8d12;d9s12;s5d6;s7d13;s10;d19;s19;s20;s12w21;s11s20;;;;;d22;d24;s21s22;s13s25;s14s26;s15s27;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-1.5834,-.7039,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.1758,-1.5096,0;4.6074,-2.0213,0;4.4281,-.2956,0;-.1825,-1.7277,0;-2.7876,4.2575,0;-1.0916,4.6239,0;-.5888,-.8082,0;3.0231,-1.3137,0;-1.6222,2.972,0;-1.7695,-2.429,0;-2.0487,4.9313,0;-2.5793,3.2794,0;-.8736,3.6427,0;5.0227,-1.106,0;-.7708,-2.5427,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;-1.9604,-4.1505,0;-3.2138,6.2129,0;-3.1114,1.6311,0;.8194,4.0085,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-2.2613,5.9085,0;-3.3211,2.6089,0;.0785,3.3369,0;6.0173,-1.0026,0;-.3666,-3.4574,0;-1.7855,-.2465,0;3.403,-2.5814,0;3.1343,.005,0;-2.6728,-1.4552,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-3.2637,4.4104,0;-.7222,4.9608,0;-1.6291,.9257,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;-3.3661,5.7366,0;-3.0616,6.6892,0;-3.6901,6.3651,0;-2.6225,1.736,0;-3.6002,1.5263,0;-3.0065,1.1423,0;.4836,4.379,0;1.1552,3.6381,0;1.1899,4.3443,0;
Duplicates	CHEMBL5195189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195189.sdf