CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101185_m2 (1266)

Formula C₁₈H₁₀Br₂O₁₀

MW 546.08

InChIKey OXSLDUKIIUBYJV-MRXNNHEFNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 3.7496

PSA 129.98

MR 106.307

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.19176

PM7_Total_Energy_ev -5741.48395

PM7_Electronic_Energy_ev -46075.92783

PM7_Dipole_Debye 4.49737

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.762

PM7_LUMO_Energy_ev 4.947

PM7_COSMO_Area_square_ang 365.38

PM7_COSMO_Volue_cubic_ang 463.94

PM7_Electron_Affinity_ev -4.947

PM7_Ionization_Energy_ev 2.762

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev 1.0925

PM7_Electronigativity_ev -1.0925

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 0.15482633934362433

OPENEYE_Name 6-bromo-4-(6-bromo-5-carboxylato-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylate

SMILES c1(c(c(c(c2c1OCO2)OC)Br)C(=O)[O-])c3c(c(c(c4c3OCO4)OC)Br)C(=O)[O-]

Canonical_SMILES COc1c2OCOc2c(c(c1Br)C(=O)O)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC

InChI 1/C18H12Br2O10/c1-25-13-9(19)7(17(21)22)5(11-15(13)29-3-27-11)6-8(18(23)24)10(20)14(26-2)16-12(6)28-4-30-16/h3-4H2,1-2H3,(H,21,22)(H,23,24)/p-2/fC18H10Br2O10/q-2

InChI_3D 1S/C18H12Br2O10/c1-25-13-9(19)7(17(21)22)5(11-15(13)29-3-27-11)6-8(18(23)24)10(20)14(26-2)16-12(6)28-4-30-16/h3-4H2,1-2H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,29,30,19,21,20,22,27,28,23,24,25,26/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)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOBrBrHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;s13;s14;d13;d14;s5s15;s6s16;s7s15;s8s16;s9s17;s10s18;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.868,.5079,0;.868,2.2579,0;;1.736,2.7658,0;1.736,0,0;0,2.7658,0;1.736,-1.0071,0;0,3.7729,0;.868,-1.5037,0;.868,4.2695,0;0,-1.0058,0;1.736,3.7716,0;-.8675,.4975,0;2.6035,2.2683,0;3.2858,-.5036,0;-1.5498,3.2694,0;.0011,-3.0032,0;.0028,5.77,0;-1.732,-.005,0;3.468,2.7708,0;-.8704,1.4975,0;2.6064,1.2683,0;2.6938,.311,0;-.9578,2.4548,0;2.6938,-1.3184,0;-.9578,4.0842,0;.8674,-2.5037,0;.8686,5.2695,0;-.8653,-1.507,0;2.6013,4.2728,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9213,2.9348,0;-1.9214,3.604,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;-.2474,5.3371,0;-.4301,6.0202,0;.2531,6.2029,0;

Duplicates CHEMBL101185_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101185_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101185_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101185_m2.sdf

Formula	C₁₈H₁₀Br₂O₁₀
MW	546.08
InChIKey	OXSLDUKIIUBYJV-MRXNNHEFNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	3.7496
PSA	129.98
MR	106.307
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.19176
PM7_Total_Energy_ev	-5741.48395
PM7_Electronic_Energy_ev	-46075.92783
PM7_Dipole_Debye	4.49737
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.762
PM7_LUMO_Energy_ev	4.947
PM7_COSMO_Area_square_ang	365.38
PM7_COSMO_Volue_cubic_ang	463.94
PM7_Electron_Affinity_ev	-4.947
PM7_Ionization_Energy_ev	2.762
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	1.0925
PM7_Electronigativity_ev	-1.0925
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	0.15482633934362433
OPENEYE_Name	6-bromo-4-(6-bromo-5-carboxylato-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILES	c1(c(c(c(c2c1OCO2)OC)Br)C(=O)[O-])c3c(c(c(c4c3OCO4)OC)Br)C(=O)[O-]
Canonical_SMILES	COc1c2OCOc2c(c(c1Br)C(=O)O)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC
InChI	1/C18H12Br2O10/c1-25-13-9(19)7(17(21)22)5(11-15(13)29-3-27-11)6-8(18(23)24)10(20)14(26-2)16-12(6)28-4-30-16/h3-4H2,1-2H3,(H,21,22)(H,23,24)/p-2/fC18H10Br2O10/q-2
InChI_3D	1S/C18H12Br2O10/c1-25-13-9(19)7(17(21)22)5(11-15(13)29-3-27-11)6-8(18(23)24)10(20)14(26-2)16-12(6)28-4-30-16/h3-4H2,1-2H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,29,30,19,21,20,22,27,28,23,24,25,26/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)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOBrBrHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;s13;s14;d13;d14;s5s15;s6s16;s7s15;s8s16;s9s17;s10s18;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.868,.5079,0;.868,2.2579,0;;1.736,2.7658,0;1.736,0,0;0,2.7658,0;1.736,-1.0071,0;0,3.7729,0;.868,-1.5037,0;.868,4.2695,0;0,-1.0058,0;1.736,3.7716,0;-.8675,.4975,0;2.6035,2.2683,0;3.2858,-.5036,0;-1.5498,3.2694,0;.0011,-3.0032,0;.0028,5.77,0;-1.732,-.005,0;3.468,2.7708,0;-.8704,1.4975,0;2.6064,1.2683,0;2.6938,.311,0;-.9578,2.4548,0;2.6938,-1.3184,0;-.9578,4.0842,0;.8674,-2.5037,0;.8686,5.2695,0;-.8653,-1.507,0;2.6013,4.2728,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9213,2.9348,0;-1.9214,3.604,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;-.2474,5.3371,0;-.4301,6.0202,0;.2531,6.2029,0;
Duplicates	CHEMBL101185_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101185_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101185_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101185_m2.sdf