CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103008 (3118)

Formula C₂₈H₂₈Br₂N₂O₁₆

MW 808.34

InChIKey POLWODJWFHCMEI-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 18

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 3.88

logP 4.4815

PSA 220.04

MR 165.243

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.66781

PM7_Total_Energy_ev -9357.17369

PM7_Electronic_Energy_ev -104645.5079

PM7_Dipole_Debye 2.88001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 558.47

PM7_COSMO_Volue_cubic_ang 795.2

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.238744511979228

OPENEYE_Name 2-[[5-bromo-2,3-bis(methoxycarbonyloxy)benzoyl]-[3-[[5-bromo-2,3-bis(methoxycarbonyloxy)benzoyl]-methyl-amino]propyl]amino]acetic acid

SMILES c1c(c(c(cc1Br)OC(=O)OC)OC(=O)OC)C(=O)N(C)CCCN(C(=O)c2cc(cc(c2OC(=O)OC)OC(=O)OC)Br)CC(=O)O

Canonical_SMILES COC(=O)Oc1c(OC(=O)OC)cc(cc1C(=O)N(CCCN(C(=O)c1cc(Br)cc(c1OC(=O)OC)OC(=O)OC)CC(=O)O)C)Br

InChI 1/C28H28Br2N2O16/c1-31(23(35)16-9-14(29)11-18(45-25(37)41-2)21(16)47-27(39)43-4)7-6-8-32(13-20(33)34)24(36)17-10-15(30)12-19(46-26(38)42-3)22(17)48-28(40)44-5/h9-12H,6-8,13H2,1-5H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H28Br2N2O16/c1-31(23(35)16-9-14(29)11-18(45-25(37)41-2)21(16)47-27(39)43-4)7-6-8-32(13-20(33)34)24(36)17-10-15(30)12-19(46-26(38)42-3)22(17)48-28(40)44-5/h9-12H,6-8,13H2,1-5H3,(H,33,34)

AuxInfo 1/1/N:20,21,22,23,24,26,27,28,1,2,3,4,25,11,12,5,6,7,8,15,9,10,13,14,16,17,18,19,47,48,29,30,33,38,31,32,34,35,36,37,43,44,45,46,39,40,41,42/E:(33,34)/F:20,21,22,23,24,26,27,28,1,2,3,4,25,11,12,5,6,7,8,15,9,10,13,14,16,17,18,19,47,48,29,30,38,33,31,32,34,35,36,37,43,44,45,46,39,40,41,42/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s5d7;s6d8;s1d3;s2d4;s5;s6;;;;;;;;;;;s15;;s26;s26;s13s20s27;s14s25s28;d13;d14;d15;d16;d17;d18;d19;s15;s7s16;s8s17;s9s18;s10s19;s16s21;s17s22;s18s23;s19s24;s11;s12;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s38;/rC:-.8675,1.5027,0;-2.6056,7.2488,0;.8675,1.5027,0;-3.4774,8.7489,0;-.8675,.4975,0;-3.4746,6.7437,0;.8675,.4975,0;-4.3465,8.2438,0;;-4.3407,7.2437,0;0,2.0104,0;-2.6026,8.254,0;-1.7328,-.0038,0;-3.4721,4.9937,0;-.8748,5.4975,0;1.7313,-1.0038,0;-6.0785,8.2362,0;-.866,-1.5,0;-5.2024,5.7412,0;-3.4648,-.0063,0;2.5952,-2.505,0;-7.8106,8.2287,0;-1.7321,-3,0;-6.064,4.2387,0;-1.7401,4.9962,0;-2.6025,2.495,0;-2.601,1.495,0;-2.6039,3.495,0;-2.5995,.495,0;-2.6054,4.495,0;-1.7313,-1.0038,0;-4.3374,4.4925,0;-.008,4.9988,0;.8646,-1.5025,0;-6.0742,7.2362,0;-1.7321,-1,0;-4.3349,5.2437,0;-.8762,6.4975,0;1.7328,-.0038,0;-5.2147,8.74,0;0,-1,0;-5.2053,6.7412,0;2.5966,-1.505,0;-6.9467,8.7324,0;-.866,-2.5,0;-6.0669,5.2387,0;0,3.0104,0;-1.738,8.7565,0;-1.3012,1.7514,0;-2.1726,6.9988,0;1.3012,1.7514,0;-3.4804,9.2489,0;-3.2142,-.4389,0;-3.8975,-.2569,0;-3.7155,.4264,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;-8.0625,8.6606,0;-7.5587,7.7967,0;-8.2425,7.9768,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;-6.564,4.2373,0;-5.564,4.2402,0;-6.0626,3.7387,0;-1.4894,4.5636,0;-1.9907,5.4289,0;-2.1025,2.4957,0;-3.1025,2.4943,0;-2.101,1.4957,0;-3.101,1.4943,0;-3.1039,3.4943,0;-2.1039,3.4957,0;-.4436,6.7481,0;

Duplicates CHEMBL103008

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103008.sdf

Formula	C₂₈H₂₈Br₂N₂O₁₆
MW	808.34
InChIKey	POLWODJWFHCMEI-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	18
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	3.88
logP	4.4815
PSA	220.04
MR	165.243
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.66781
PM7_Total_Energy_ev	-9357.17369
PM7_Electronic_Energy_ev	-104645.5079
PM7_Dipole_Debye	2.88001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	558.47
PM7_COSMO_Volue_cubic_ang	795.2
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.238744511979228
OPENEYE_Name	2-[[5-bromo-2,3-bis(methoxycarbonyloxy)benzoyl]-[3-[[5-bromo-2,3-bis(methoxycarbonyloxy)benzoyl]-methyl-amino]propyl]amino]acetic acid
SMILES	c1c(c(c(cc1Br)OC(=O)OC)OC(=O)OC)C(=O)N(C)CCCN(C(=O)c2cc(cc(c2OC(=O)OC)OC(=O)OC)Br)CC(=O)O
Canonical_SMILES	COC(=O)Oc1c(OC(=O)OC)cc(cc1C(=O)N(CCCN(C(=O)c1cc(Br)cc(c1OC(=O)OC)OC(=O)OC)CC(=O)O)C)Br
InChI	1/C28H28Br2N2O16/c1-31(23(35)16-9-14(29)11-18(45-25(37)41-2)21(16)47-27(39)43-4)7-6-8-32(13-20(33)34)24(36)17-10-15(30)12-19(46-26(38)42-3)22(17)48-28(40)44-5/h9-12H,6-8,13H2,1-5H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H28Br2N2O16/c1-31(23(35)16-9-14(29)11-18(45-25(37)41-2)21(16)47-27(39)43-4)7-6-8-32(13-20(33)34)24(36)17-10-15(30)12-19(46-26(38)42-3)22(17)48-28(40)44-5/h9-12H,6-8,13H2,1-5H3,(H,33,34)
AuxInfo	1/1/N:20,21,22,23,24,26,27,28,1,2,3,4,25,11,12,5,6,7,8,15,9,10,13,14,16,17,18,19,47,48,29,30,33,38,31,32,34,35,36,37,43,44,45,46,39,40,41,42/E:(33,34)/F:20,21,22,23,24,26,27,28,1,2,3,4,25,11,12,5,6,7,8,15,9,10,13,14,16,17,18,19,47,48,29,30,38,33,31,32,34,35,36,37,43,44,45,46,39,40,41,42/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s5d7;s6d8;s1d3;s2d4;s5;s6;;;;;;;;;;;s15;;s26;s26;s13s20s27;s14s25s28;d13;d14;d15;d16;d17;d18;d19;s15;s7s16;s8s17;s9s18;s10s19;s16s21;s17s22;s18s23;s19s24;s11;s12;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s38;/rC:-.8675,1.5027,0;-2.6056,7.2488,0;.8675,1.5027,0;-3.4774,8.7489,0;-.8675,.4975,0;-3.4746,6.7437,0;.8675,.4975,0;-4.3465,8.2438,0;;-4.3407,7.2437,0;0,2.0104,0;-2.6026,8.254,0;-1.7328,-.0038,0;-3.4721,4.9937,0;-.8748,5.4975,0;1.7313,-1.0038,0;-6.0785,8.2362,0;-.866,-1.5,0;-5.2024,5.7412,0;-3.4648,-.0063,0;2.5952,-2.505,0;-7.8106,8.2287,0;-1.7321,-3,0;-6.064,4.2387,0;-1.7401,4.9962,0;-2.6025,2.495,0;-2.601,1.495,0;-2.6039,3.495,0;-2.5995,.495,0;-2.6054,4.495,0;-1.7313,-1.0038,0;-4.3374,4.4925,0;-.008,4.9988,0;.8646,-1.5025,0;-6.0742,7.2362,0;-1.7321,-1,0;-4.3349,5.2437,0;-.8762,6.4975,0;1.7328,-.0038,0;-5.2147,8.74,0;0,-1,0;-5.2053,6.7412,0;2.5966,-1.505,0;-6.9467,8.7324,0;-.866,-2.5,0;-6.0669,5.2387,0;0,3.0104,0;-1.738,8.7565,0;-1.3012,1.7514,0;-2.1726,6.9988,0;1.3012,1.7514,0;-3.4804,9.2489,0;-3.2142,-.4389,0;-3.8975,-.2569,0;-3.7155,.4264,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;-8.0625,8.6606,0;-7.5587,7.7967,0;-8.2425,7.9768,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;-6.564,4.2373,0;-5.564,4.2402,0;-6.0626,3.7387,0;-1.4894,4.5636,0;-1.9907,5.4289,0;-2.1025,2.4957,0;-3.1025,2.4943,0;-2.101,1.4957,0;-3.101,1.4943,0;-3.1039,3.4943,0;-2.1039,3.4957,0;-.4436,6.7481,0;
Duplicates	CHEMBL103008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103008.sdf