CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102654 (2794)

Formula C₁₈H₁₀Br₂O₉

MW 530.08

InChIKey VBZIRPRFNTUZEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 3.306

PSA 102.66

MR 106.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.07515

PM7_Total_Energy_ev -5444.63442

PM7_Electronic_Energy_ev -42932.38235

PM7_Dipole_Debye 9.72702

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 364.98

PM7_COSMO_Volue_cubic_ang 427.91

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.400993496091247

OPENEYE_Name 9,15-dibromo-8,16-dimethoxy-4,6,12,18,20-pentaoxapentacyclo[12.7.0.0^{2,10}.0^{3,7}.0^{17,21}]henicosa-1(14),2(10),3(7),8,15,17(21)-hexaene-11,13-dione

SMILES c12c3c(c(c(c4c3OCO4)OC)Br)c(=O)oc(=O)c1c(c(c5c2OCO5)OC)Br

Canonical_SMILES COc1c2OCOc2c2c(c1Br)c(=O)oc(=O)c1c2c2OCOc2c(c1Br)OC

InChI 1/C18H10Br2O9/c1-23-13-9(19)7-5(11-15(13)27-3-25-11)6-8(18(22)29-17(7)21)10(20)14(24-2)16-12(6)26-4-28-16/h3-4H2,1-2H3

InChI_3D 1S/C18H10Br2O9/c1-23-13-9(19)7-5(11-15(13)27-3-25-11)6-8(18(22)29-17(7)21)10(20)14(24-2)16-12(6)26-4-28-16/h3-4H2,1-2H3

AuxInfo 1/0/N:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,28,29,19,20,26,27,21,22,23,24,25/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)/rA:39nCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;d13;d14;s5s15;s6s16;s7s15;s8s16;s13s14;s9s17;s10s18;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;-.6235,.7818,0;1,0,0;-.401,1.7568,0;-.5,-.866,0;-1.5791,.4871,0;0,-1.732,0;-2.3121,1.1672,0;1,-1.7321,0;-2.0896,2.1422,0;1.5,-.866,0;-1.134,2.4369,0;1.6235,.7818,0;.5,2.1906,0;-1.5827,-2.0685,0;-2.9923,-.3009,0;2.5,-2.5981,0;-3.7782,2.5276,0;2.5984,.5593,0;.5,3.1906,0;-1.4782,-1.0739,0;-1.9994,-.4203,0;-.6691,-2.4752,0;-3.1855,.6803,0;1.401,1.7568,0;1.5,-2.5981,0;-2.8226,2.8224,0;2.5,-.866,0;-.9115,3.4119,0;-1.7372,-2.544,0;-2.0718,-1.9645,0;-2.9997,-.8008,0;-3.4903,-.3457,0;2.5,-3.0981,0;2.5,-2.0981,0;3,-2.5981,0;-3.6308,2.0498,0;-3.9256,3.0054,0;-4.256,2.3802,0;

Duplicates CHEMBL102654

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102654.sdf

Formula	C₁₈H₁₀Br₂O₉
MW	530.08
InChIKey	VBZIRPRFNTUZEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	3.306
PSA	102.66
MR	106.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.07515
PM7_Total_Energy_ev	-5444.63442
PM7_Electronic_Energy_ev	-42932.38235
PM7_Dipole_Debye	9.72702
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	364.98
PM7_COSMO_Volue_cubic_ang	427.91
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.400993496091247
OPENEYE_Name	9,15-dibromo-8,16-dimethoxy-4,6,12,18,20-pentaoxapentacyclo[12.7.0.0^{2,10}.0^{3,7}.0^{17,21}]henicosa-1(14),2(10),3(7),8,15,17(21)-hexaene-11,13-dione
SMILES	c12c3c(c(c(c4c3OCO4)OC)Br)c(=O)oc(=O)c1c(c(c5c2OCO5)OC)Br
Canonical_SMILES	COc1c2OCOc2c2c(c1Br)c(=O)oc(=O)c1c2c2OCOc2c(c1Br)OC
InChI	1/C18H10Br2O9/c1-23-13-9(19)7-5(11-15(13)27-3-25-11)6-8(18(22)29-17(7)21)10(20)14(24-2)16-12(6)26-4-28-16/h3-4H2,1-2H3
InChI_3D	1S/C18H10Br2O9/c1-23-13-9(19)7-5(11-15(13)27-3-25-11)6-8(18(22)29-17(7)21)10(20)14(24-2)16-12(6)26-4-28-16/h3-4H2,1-2H3
AuxInfo	1/0/N:17,18,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,28,29,19,20,26,27,21,22,23,24,25/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)/rA:39nCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;d13;d14;s5s15;s6s16;s7s15;s8s16;s13s14;s9s17;s10s18;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;-.6235,.7818,0;1,0,0;-.401,1.7568,0;-.5,-.866,0;-1.5791,.4871,0;0,-1.732,0;-2.3121,1.1672,0;1,-1.7321,0;-2.0896,2.1422,0;1.5,-.866,0;-1.134,2.4369,0;1.6235,.7818,0;.5,2.1906,0;-1.5827,-2.0685,0;-2.9923,-.3009,0;2.5,-2.5981,0;-3.7782,2.5276,0;2.5984,.5593,0;.5,3.1906,0;-1.4782,-1.0739,0;-1.9994,-.4203,0;-.6691,-2.4752,0;-3.1855,.6803,0;1.401,1.7568,0;1.5,-2.5981,0;-2.8226,2.8224,0;2.5,-.866,0;-.9115,3.4119,0;-1.7372,-2.544,0;-2.0718,-1.9645,0;-2.9997,-.8008,0;-3.4903,-.3457,0;2.5,-3.0981,0;2.5,-2.0981,0;3,-2.5981,0;-3.6308,2.0498,0;-3.9256,3.0054,0;-4.256,2.3802,0;
Duplicates	CHEMBL102654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102654.sdf