CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103217 (3323)

Formula C₂₀H₁₆Br₂O₁₀

MW 576.15

InChIKey YVRFIROLGABNBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 3.9264

PSA 107.98

MR 114.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.87395

PM7_Total_Energy_ev -6066.88858

PM7_Electronic_Energy_ev -52759.77482

PM7_Dipole_Debye 5.76502

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 406.46

PM7_COSMO_Volue_cubic_ang 509.32

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.8359212512171372

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

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

Canonical_SMILES COC(=O)c1c(c2c(C(=O)OC)c(Br)c(c3c2OCO3)OC)c2OCOc2c(c1Br)OC

InChI 1/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3

InChI_3D 1S/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,31,32,21,22,27,28,29,30,23,24,25,26/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)(31,32)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOBrBrHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;;;d13;d14;s5s15;s6s16;s7s15;s8s16;s9s17;s10s18;s13s19;s14s20;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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;-2.5995,.4924,0;4.3355,2.2734,0;-.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;-1.732,-.005,0;3.468,2.7708,0;-.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;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;4.0868,1.8396,0;4.5843,2.7071,0;4.7693,2.0246,0;

Duplicates CHEMBL103217

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103217.sdf

Formula	C₂₀H₁₆Br₂O₁₀
MW	576.15
InChIKey	YVRFIROLGABNBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	3.9264
PSA	107.98
MR	114.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.87395
PM7_Total_Energy_ev	-6066.88858
PM7_Electronic_Energy_ev	-52759.77482
PM7_Dipole_Debye	5.76502
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	406.46
PM7_COSMO_Volue_cubic_ang	509.32
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.8359212512171372
OPENEYE_Name	methyl 6-bromo-4-(6-bromo-7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILES	c1(c(c(c(c2c1OCO2)OC)Br)C(=O)OC)c3c(c(c(c4c3OCO4)OC)Br)C(=O)OC
Canonical_SMILES	COC(=O)c1c(c2c(C(=O)OC)c(Br)c(c3c2OCO3)OC)c2OCOc2c(c1Br)OC
InChI	1/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3
InChI_3D	1S/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,31,32,21,22,27,28,29,30,23,24,25,26/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)(31,32)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOBrBrHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;;;d13;d14;s5s15;s6s16;s7s15;s8s16;s9s17;s10s18;s13s19;s14s20;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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;-2.5995,.4924,0;4.3355,2.2734,0;-.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;-1.732,-.005,0;3.468,2.7708,0;-.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;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;4.0868,1.8396,0;4.5843,2.7071,0;4.7693,2.0246,0;
Duplicates	CHEMBL103217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103217.sdf