CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103390 (3498)

Formula C₄₄H₃₂Br₂O₁₂

MW 912.54

InChIKey NMEZBCLWIUHTPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 9.88

logP 8.7572

PSA 164.12

MR 218.12

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.2832

PM7_Total_Energy_ev -9821.14744

PM7_Electronic_Energy_ev -116125.48142

PM7_Dipole_Debye 6.06479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 702.08

PM7_COSMO_Volue_cubic_ang 929.74

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.9285838068181818

OPENEYE_Name [2-benzoyloxy-3-bromo-5-[4,5-dibenzoyloxy-3-bromo-2-(hydroxymethyl)-6-methoxy-phenyl]-4-(hydroxymethyl)-6-methoxy-phenyl] benzoate

SMILES c1ccc(cc1)C(=O)Oc2c(c(c(c(c2OC(=O)c3ccccc3)Br)CO)c4c(c(c(c(c4OC)OC(=O)c5ccccc5)OC(=O)c6ccccc6)Br)CO)OC

Canonical_SMILES COc1c(c2c(CO)c(Br)c(c(c2OC)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(CO)c(c(c1OC(=O)c1ccccc1)OC(=O)c1ccccc1)Br

InChI 1/C44H32Br2O12/c1-53-35-31(29(23-47)33(45)37(55-41(49)25-15-7-3-8-16-25)39(35)57-43(51)27-19-11-5-12-20-27)32-30(24-48)34(46)38(56-42(50)26-17-9-4-10-18-26)40(36(32)54-2)58-44(52)28-21-13-6-14-22-28/h3-22,47-48H,23-24H2,1-2H3

InChI_3D 1S/C44H32Br2O12/c1-53-35-31(29(23-47)33(45)37(55-41(49)25-15-7-3-8-16-25)39(35)57-43(51)27-19-11-5-12-20-27)32-30(24-48)34(46)38(56-42(50)26-17-9-4-10-18-26)40(36(32)54-2)58-44(52)28-21-13-6-14-22-28/h3-22,47-48H,23-24H2,1-2H3

AuxInfo 1/0/N:41,42,3,4,1,2,9,10,11,12,5,6,7,8,17,18,19,20,13,14,15,16,43,44,25,26,23,24,27,28,21,22,35,36,29,30,33,34,31,32,39,40,37,38,57,58,49,50,47,48,45,46,55,56,53,54,51,52/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;s21;d13s14;d15s16;d17s18;d19s20;d21;d22;s21;s22;d29;d30;s31;s32;s27d33;s28d34;s23;s24;s25;s26;;;s27;s28;d37;d38;d39;d40;s43;s44;s31s37;s32s38;s33s39;s34s40;s29s41;s30s42;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s49;s50;/rC:;4.9895,12.894,0;-4.3406,3.5026,0;9.3301,9.3914,0;-.8675,.4975,0;.8675,.4975,0;4.122,12.3965,0;5.857,12.3965,0;-3.4753,3.0013,0;-4.345,4.5026,0;8.4648,9.8927,0;9.3345,8.3914,0;-.8675,1.5027,0;.8675,1.5027,0;4.122,11.3913,0;5.857,11.3913,0;-2.6055,3.5052,0;-3.4753,5.0065,0;7.595,9.3888,0;8.4648,7.8875,0;1.7357,6.0117,0;3.2538,6.8823,0;0,2.0104,0;4.9895,10.8836,0;-2.6011,4.5104,0;7.5906,8.3836,0;.8659,6.5156,0;4.1236,6.3784,0;1.7314,5.0117,0;3.2581,7.8823,0;.866,4.5104,0;4.1235,8.3836,0;-.0038,5.0143,0;4.9933,7.8797,0;-.0082,6.0194,0;4.9977,6.8746,0;0,3.0104,0;4.9895,9.8836,0;-1.7358,5.0117,0;6.7253,7.8823,0;2.5952,3.5104,0;2.3943,9.3836,0;.8703,7.5155,0;4.1192,5.3784,0;-.866,3.5104,0;5.8555,9.3836,0;-1.7373,6.0117,0;6.7268,6.8823,0;-.1297,7.5199,0;5.1192,5.374,0;.866,3.5104,0;4.1235,9.3836,0;-.869,4.513,0;5.8585,8.381,0;2.5966,4.5104,0;2.3928,8.3836,0;-.8735,6.5207,0;5.863,6.3733,0;0,-.5,0;4.9895,13.394,0;-4.7733,3.2519,0;9.7628,9.6421,0;-1.3001,.2469,0;1.3001,.2469,0;3.6893,12.6471,0;6.2896,12.6471,0;-3.4753,2.5013,0;-4.7788,4.7513,0;8.4648,10.3927,0;9.7683,8.1427,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6882,11.1426,0;6.2907,11.1426,0;-2.1729,3.2546,0;-3.4775,5.5065,0;7.1624,9.6394,0;8.467,7.3875,0;2.0952,3.5111,0;3.0952,3.5097,0;2.5945,3.0104,0;2.8943,9.3828,0;1.8943,9.3843,0;2.395,9.8836,0;.8725,8.0155,0;1.3703,7.5133,0;4.117,4.8784,0;3.6192,5.3806,0;-.3778,7.9541,0;5.3673,4.9399,0;

Duplicates CHEMBL103390

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103390.sdf

Formula	C₄₄H₃₂Br₂O₁₂
MW	912.54
InChIKey	NMEZBCLWIUHTPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	9.88
logP	8.7572
PSA	164.12
MR	218.12
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.2832
PM7_Total_Energy_ev	-9821.14744
PM7_Electronic_Energy_ev	-116125.48142
PM7_Dipole_Debye	6.06479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	702.08
PM7_COSMO_Volue_cubic_ang	929.74
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.9285838068181818
OPENEYE_Name	[2-benzoyloxy-3-bromo-5-[4,5-dibenzoyloxy-3-bromo-2-(hydroxymethyl)-6-methoxy-phenyl]-4-(hydroxymethyl)-6-methoxy-phenyl] benzoate
SMILES	c1ccc(cc1)C(=O)Oc2c(c(c(c(c2OC(=O)c3ccccc3)Br)CO)c4c(c(c(c(c4OC)OC(=O)c5ccccc5)OC(=O)c6ccccc6)Br)CO)OC
Canonical_SMILES	COc1c(c2c(CO)c(Br)c(c(c2OC)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(CO)c(c(c1OC(=O)c1ccccc1)OC(=O)c1ccccc1)Br
InChI	1/C44H32Br2O12/c1-53-35-31(29(23-47)33(45)37(55-41(49)25-15-7-3-8-16-25)39(35)57-43(51)27-19-11-5-12-20-27)32-30(24-48)34(46)38(56-42(50)26-17-9-4-10-18-26)40(36(32)54-2)58-44(52)28-21-13-6-14-22-28/h3-22,47-48H,23-24H2,1-2H3
InChI_3D	1S/C44H32Br2O12/c1-53-35-31(29(23-47)33(45)37(55-41(49)25-15-7-3-8-16-25)39(35)57-43(51)27-19-11-5-12-20-27)32-30(24-48)34(46)38(56-42(50)26-17-9-4-10-18-26)40(36(32)54-2)58-44(52)28-21-13-6-14-22-28/h3-22,47-48H,23-24H2,1-2H3
AuxInfo	1/0/N:41,42,3,4,1,2,9,10,11,12,5,6,7,8,17,18,19,20,13,14,15,16,43,44,25,26,23,24,27,28,21,22,35,36,29,30,33,34,31,32,39,40,37,38,57,58,49,50,47,48,45,46,55,56,53,54,51,52/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;s21;d13s14;d15s16;d17s18;d19s20;d21;d22;s21;s22;d29;d30;s31;s32;s27d33;s28d34;s23;s24;s25;s26;;;s27;s28;d37;d38;d39;d40;s43;s44;s31s37;s32s38;s33s39;s34s40;s29s41;s30s42;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s49;s50;/rC:;4.9895,12.894,0;-4.3406,3.5026,0;9.3301,9.3914,0;-.8675,.4975,0;.8675,.4975,0;4.122,12.3965,0;5.857,12.3965,0;-3.4753,3.0013,0;-4.345,4.5026,0;8.4648,9.8927,0;9.3345,8.3914,0;-.8675,1.5027,0;.8675,1.5027,0;4.122,11.3913,0;5.857,11.3913,0;-2.6055,3.5052,0;-3.4753,5.0065,0;7.595,9.3888,0;8.4648,7.8875,0;1.7357,6.0117,0;3.2538,6.8823,0;0,2.0104,0;4.9895,10.8836,0;-2.6011,4.5104,0;7.5906,8.3836,0;.8659,6.5156,0;4.1236,6.3784,0;1.7314,5.0117,0;3.2581,7.8823,0;.866,4.5104,0;4.1235,8.3836,0;-.0038,5.0143,0;4.9933,7.8797,0;-.0082,6.0194,0;4.9977,6.8746,0;0,3.0104,0;4.9895,9.8836,0;-1.7358,5.0117,0;6.7253,7.8823,0;2.5952,3.5104,0;2.3943,9.3836,0;.8703,7.5155,0;4.1192,5.3784,0;-.866,3.5104,0;5.8555,9.3836,0;-1.7373,6.0117,0;6.7268,6.8823,0;-.1297,7.5199,0;5.1192,5.374,0;.866,3.5104,0;4.1235,9.3836,0;-.869,4.513,0;5.8585,8.381,0;2.5966,4.5104,0;2.3928,8.3836,0;-.8735,6.5207,0;5.863,6.3733,0;0,-.5,0;4.9895,13.394,0;-4.7733,3.2519,0;9.7628,9.6421,0;-1.3001,.2469,0;1.3001,.2469,0;3.6893,12.6471,0;6.2896,12.6471,0;-3.4753,2.5013,0;-4.7788,4.7513,0;8.4648,10.3927,0;9.7683,8.1427,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6882,11.1426,0;6.2907,11.1426,0;-2.1729,3.2546,0;-3.4775,5.5065,0;7.1624,9.6394,0;8.467,7.3875,0;2.0952,3.5111,0;3.0952,3.5097,0;2.5945,3.0104,0;2.8943,9.3828,0;1.8943,9.3843,0;2.395,9.8836,0;.8725,8.0155,0;1.3703,7.5133,0;4.117,4.8784,0;3.6192,5.3806,0;-.3778,7.9541,0;5.3673,4.9399,0;
Duplicates	CHEMBL103390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103390.sdf