CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101853 (1992)

Formula C₁₈H₁₂Br₂O₁₀

MW 548.09

InChIKey OXSLDUKIIUBYJV-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.05

logP 3.7496

PSA 129.98

MR 106.307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.23615

PM7_Total_Energy_ev -5767.806

PM7_Electronic_Energy_ev -46936.71409

PM7_Dipole_Debye 5.90825

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 379.78

PM7_COSMO_Volue_cubic_ang 461.25

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.9844701583434836

OPENEYE_Name 6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid

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)/f/h21,23H

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:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,29,30,19,25,20,26,27,28,21,22,23,24/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:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,29,30,25,19,26,20,27,28,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,28)(29,30)/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOOOBrBrHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;d13;d14;s5s15;s6s16;s7s15;s8s16;s13;s14;s9s17;s10s18;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s25;s26;/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;-.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;-1.732,-.005,0;3.468,2.7708,0;.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;-2.1658,.2437,0;3.9018,2.5221,0;

Duplicates CHEMBL101853;CHEMBL321056_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101853.sdf

Formula	C₁₈H₁₂Br₂O₁₀
MW	548.09
InChIKey	OXSLDUKIIUBYJV-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.05
logP	3.7496
PSA	129.98
MR	106.307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.23615
PM7_Total_Energy_ev	-5767.806
PM7_Electronic_Energy_ev	-46936.71409
PM7_Dipole_Debye	5.90825
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	379.78
PM7_COSMO_Volue_cubic_ang	461.25
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.9844701583434836
OPENEYE_Name	6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
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)/f/h21,23H
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:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,29,30,19,25,20,26,27,28,21,22,23,24/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:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,29,30,25,19,26,20,27,28,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,28)(29,30)/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOOOBrBrHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;d13;d14;s5s15;s6s16;s7s15;s8s16;s13;s14;s9s17;s10s18;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s25;s26;/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;-.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;-1.732,-.005,0;3.468,2.7708,0;.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;-2.1658,.2437,0;3.9018,2.5221,0;
Duplicates	CHEMBL101853;CHEMBL321056_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101853.sdf