CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103114_m2 (3210)

Formula C₂₀H₁₅Br₂O₁₀

MW 575.14

InChIKey SNHJAKDHLATPGY-ORQABGKENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 4.2281

PSA 118.98

MR 115.434

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.10339

PM7_Total_Energy_ev -6055.37547

PM7_Electronic_Energy_ev -52592.05632

PM7_Dipole_Debye 11.4377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.262

PM7_LUMO_Energy_ev 2.038

PM7_COSMO_Area_square_ang 392.28

PM7_COSMO_Volue_cubic_ang 512.43

PM7_Electron_Affinity_ev -2.038

PM7_Ionization_Energy_ev 5.262

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -1.612

PM7_Electronigativity_ev 1.612

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 0.3559649315068493

OPENEYE_Name 6-bromo-4-(6-bromo-5-ethoxycarbonyl-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)OCC

Canonical_SMILES CCOC(=O)c1c(c2OCOc2c(c1Br)OC)c1c2OCOc2c(c(c1C(=O)O)Br)OC

InChI 1/C20H16Br2O10/c1-4-28-20(25)10-8(14-18(32-6-30-14)16(27-3)12(10)22)7-9(19(23)24)11(21)15(26-2)17-13(7)29-5-31-17/h4-6H2,1-3H3,(H,23,24)/p-1/fC20H15Br2O10/q-1

InChI_3D 1S/C20H16Br2O10/c1-4-28-20(25)10-8(14-18(32-6-30-14)16(27-3)12(10)22)7-9(19(23)24)11(21)15(26-2)17-13(7)29-5-31-17/h4-6H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:17,18,19,20,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,31,32,21,22,23,28,29,30,24,25,26,27/E:(23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOBrBrHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;;s17;s13;d13;d14;s5s15;s6s16;s7s15;s8s16;s9s18;s10s19;s14s20;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,.5079,0;.868,2.2579,0;;0,2.7658,0;1.736,0,0;1.736,2.7658,0;1.736,-1.0071,0;1.736,3.7729,0;.868,-1.5037,0;.868,4.2695,0;0,-1.0058,0;0,3.7716,0;-.8675,.4975,0;-1.5181,1.8952,0;3.2858,-.5036,0;3.2858,3.2694,0;-3.7476,2.7677,0;.0011,-3.0032,0;1.7332,5.77,0;-3.2501,1.9003,0;-1.732,-.005,0;-.8704,1.4975,0;-1.521,.8952,0;2.6938,.311,0;2.6938,2.4548,0;2.6938,-1.3184,0;2.6938,4.0842,0;.8674,-2.5037,0;.8674,5.2695,0;-2.3827,2.3977,0;-.8653,-1.507,0;-.8653,4.2728,0;3.6573,-.169,0;3.6574,-.8382,0;3.6573,2.9348,0;3.6574,3.604,0;-3.3139,3.0165,0;-4.1813,2.519,0;-3.9963,3.2015,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;1.9834,5.3371,0;1.4829,6.2029,0;2.1661,6.0202,0;-3.0014,1.4665,0;-3.6839,1.6515,0;

Duplicates CHEMBL103114_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103114_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103114_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103114_m2.sdf

Formula	C₂₀H₁₅Br₂O₁₀
MW	575.14
InChIKey	SNHJAKDHLATPGY-ORQABGKENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	4.2281
PSA	118.98
MR	115.434
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.10339
PM7_Total_Energy_ev	-6055.37547
PM7_Electronic_Energy_ev	-52592.05632
PM7_Dipole_Debye	11.4377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.262
PM7_LUMO_Energy_ev	2.038
PM7_COSMO_Area_square_ang	392.28
PM7_COSMO_Volue_cubic_ang	512.43
PM7_Electron_Affinity_ev	-2.038
PM7_Ionization_Energy_ev	5.262
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-1.612
PM7_Electronigativity_ev	1.612
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	0.3559649315068493
OPENEYE_Name	6-bromo-4-(6-bromo-5-ethoxycarbonyl-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)OCC
Canonical_SMILES	CCOC(=O)c1c(c2OCOc2c(c1Br)OC)c1c2OCOc2c(c(c1C(=O)O)Br)OC
InChI	1/C20H16Br2O10/c1-4-28-20(25)10-8(14-18(32-6-30-14)16(27-3)12(10)22)7-9(19(23)24)11(21)15(26-2)17-13(7)29-5-31-17/h4-6H2,1-3H3,(H,23,24)/p-1/fC20H15Br2O10/q-1
InChI_3D	1S/C20H16Br2O10/c1-4-28-20(25)10-8(14-18(32-6-30-14)16(27-3)12(10)22)7-9(19(23)24)11(21)15(26-2)17-13(7)29-5-31-17/h4-6H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:17,18,19,20,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,31,32,21,22,23,28,29,30,24,25,26,27/E:(23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOBrBrHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;;s17;s13;d13;d14;s5s15;s6s16;s7s15;s8s16;s9s18;s10s19;s14s20;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,.5079,0;.868,2.2579,0;;0,2.7658,0;1.736,0,0;1.736,2.7658,0;1.736,-1.0071,0;1.736,3.7729,0;.868,-1.5037,0;.868,4.2695,0;0,-1.0058,0;0,3.7716,0;-.8675,.4975,0;-1.5181,1.8952,0;3.2858,-.5036,0;3.2858,3.2694,0;-3.7476,2.7677,0;.0011,-3.0032,0;1.7332,5.77,0;-3.2501,1.9003,0;-1.732,-.005,0;-.8704,1.4975,0;-1.521,.8952,0;2.6938,.311,0;2.6938,2.4548,0;2.6938,-1.3184,0;2.6938,4.0842,0;.8674,-2.5037,0;.8674,5.2695,0;-2.3827,2.3977,0;-.8653,-1.507,0;-.8653,4.2728,0;3.6573,-.169,0;3.6574,-.8382,0;3.6573,2.9348,0;3.6574,3.604,0;-3.3139,3.0165,0;-4.1813,2.519,0;-3.9963,3.2015,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;1.9834,5.3371,0;1.4829,6.2029,0;2.1661,6.0202,0;-3.0014,1.4665,0;-3.6839,1.6515,0;
Duplicates	CHEMBL103114_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103114_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103114_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103114_m2.sdf