CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103974 (4093)

Formula C₄₆H₃₃BrO₁₄

MW 889.66

InChIKey MLVAAPDLTRRHPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 10.24

logP 8.5833

PSA 176.26

MR 220.723

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.34874

PM7_Total_Energy_ev -10448.56641

PM7_Electronic_Energy_ev -126894.2953

PM7_Dipole_Debye 4.76037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 713.43

PM7_COSMO_Volue_cubic_ang 957.98

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.948305084745763

OPENEYE_Name methyl 3,4-dibenzoyloxy-2-bromo-6-(3,4-dibenzoyloxy-2-methoxy-6-methoxycarbonyl-phenyl)-5-methoxy-benzoate

SMILES c1ccc(cc1)C(=O)Oc2cc(c(c(c2OC(=O)c3ccccc3)OC)c4c(c(c(c(c4OC)OC(=O)c5ccccc5)OC(=O)c6ccccc6)Br)C(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC(=O)c2ccccc2)c(c(c1c1c(OC)c(OC(=O)c2ccccc2)c(c(c1C(=O)OC)Br)OC(=O)c1ccccc1)OC)OC(=O)c1ccccc1

InChI 1/C46H33BrO14/c1-54-37-32(30(45(52)56-3)25-31(58-41(48)26-17-9-5-10-18-26)36(37)59-42(49)27-19-11-6-12-20-27)33-34(46(53)57-4)35(47)39(60-43(50)28-21-13-7-14-22-28)40(38(33)55-2)61-44(51)29-23-15-8-16-24-29/h5-25H,1-4H3

InChI_3D 1S/C46H33BrO14/c1-54-37-32(30(45(52)56-3)25-31(58-41(48)26-17-9-5-10-18-26)36(37)59-42(49)27-19-11-6-12-20-27)33-34(46(53)57-4)35(47)39(60-43(50)28-21-13-7-14-22-28)40(38(33)55-2)61-44(51)29-23-15-8-16-24-29/h5-25H,1-4H3

AuxInfo 1/0/N:43,44,45,46,1,2,4,3,5,6,7,8,11,12,9,10,13,14,15,16,19,20,17,18,21,24,25,27,26,28,30,22,23,29,36,33,31,32,35,34,37,38,40,39,41,42,61,47,48,50,49,51,52,57,58,59,60,53,54,56,55/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;;s22;d13s14;d15s16;d17s18;d19s20;d21s22;d23;s21;d22;s23;d30s31;d32;s34;s29d35;s24;s25;s26;s27;s28;s29;;;;;d37;d38;d39;d40;d41;d42;s30s37;s33s38;s34s39;s35s40;s31s43;s32s44;s41s45;s42s46;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;/rC:;5.2199,2.0155,0;5.181,12.781,0;-.0256,14.7811,0;-.8675,.4975,0;.8675,.4975,0;5.2199,3.0155,0;4.3568,1.5104,0;5.1854,11.781,0;4.3157,13.2823,0;.8419,14.2836,0;-.8931,14.2836,0;-.8675,1.5027,0;.8675,1.5027,0;4.3479,3.5155,0;3.4848,2.0104,0;4.3157,11.2771,0;3.4459,12.7784,0;.8419,13.2784,0;-.8931,13.2784,0;-.006,5.0104,0;.8571,6.5155,0;.8494,8.2655,0;0,2.0104,0;3.4759,3.0155,0;3.4415,11.7732,0;-.0256,12.7707,0;-.006,6.0105,0;-.0226,8.7655,0;.866,4.5104,0;1.7291,6.0155,0;1.7125,8.7706,0;1.738,5.0104,0;1.7124,9.7706,0;.8404,10.2707,0;-.0315,9.7707,0;0,3.0104,0;2.6084,3.513,0;2.5762,11.2719,0;-.0256,11.7707,0;-1.5242,6.881,0;-.8857,8.2604,0;3.4611,6.0257,0;3.4445,8.7757,0;-2.3857,5.3784,0;-2.6177,8.2502,0;-.866,3.5104,0;1.7439,3.0104,0;1.7094,11.7706,0;-.8916,11.2707,0;-1.5271,7.881,0;-.8798,7.2605,0;.866,3.5104,0;2.6055,4.513,0;2.5777,10.2719,0;.8404,11.2707,0;2.5921,6.5206,0;2.58,8.2732,0;-2.3887,6.3784,0;-1.7547,8.7553,0;-.899,10.2681,0;0,-.5,0;5.6537,1.7667,0;5.6137,13.0317,0;-.0256,15.2811,0;-1.3001,.2469,0;1.3001,.2469,0;5.6525,3.2661,0;4.359,1.0104,0;5.6192,11.5323,0;4.3157,13.7823,0;1.2746,14.5342,0;-1.3257,14.5342,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3479,4.0155,0;3.0533,1.7579,0;4.3179,10.7771,0;3.0133,13.029,0;1.2757,13.0296,0;-1.3268,13.0296,0;-.4386,4.7598,0;3.7085,6.4602,0;3.2137,5.5912,0;3.8956,5.7783,0;3.1933,9.208,0;3.6958,8.3434,0;3.8768,9.027,0;-2.8857,5.377,0;-1.8857,5.3799,0;-2.3843,4.8784,0;-2.8703,8.6818,0;-2.3652,7.8187,0;-3.0492,7.9977,0;

Duplicates CHEMBL103974

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103974.sdf

Formula	C₄₆H₃₃BrO₁₄
MW	889.66
InChIKey	MLVAAPDLTRRHPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	10.24
logP	8.5833
PSA	176.26
MR	220.723
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.34874
PM7_Total_Energy_ev	-10448.56641
PM7_Electronic_Energy_ev	-126894.2953
PM7_Dipole_Debye	4.76037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	713.43
PM7_COSMO_Volue_cubic_ang	957.98
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.948305084745763
OPENEYE_Name	methyl 3,4-dibenzoyloxy-2-bromo-6-(3,4-dibenzoyloxy-2-methoxy-6-methoxycarbonyl-phenyl)-5-methoxy-benzoate
SMILES	c1ccc(cc1)C(=O)Oc2cc(c(c(c2OC(=O)c3ccccc3)OC)c4c(c(c(c(c4OC)OC(=O)c5ccccc5)OC(=O)c6ccccc6)Br)C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC(=O)c2ccccc2)c(c(c1c1c(OC)c(OC(=O)c2ccccc2)c(c(c1C(=O)OC)Br)OC(=O)c1ccccc1)OC)OC(=O)c1ccccc1
InChI	1/C46H33BrO14/c1-54-37-32(30(45(52)56-3)25-31(58-41(48)26-17-9-5-10-18-26)36(37)59-42(49)27-19-11-6-12-20-27)33-34(46(53)57-4)35(47)39(60-43(50)28-21-13-7-14-22-28)40(38(33)55-2)61-44(51)29-23-15-8-16-24-29/h5-25H,1-4H3
InChI_3D	1S/C46H33BrO14/c1-54-37-32(30(45(52)56-3)25-31(58-41(48)26-17-9-5-10-18-26)36(37)59-42(49)27-19-11-6-12-20-27)33-34(46(53)57-4)35(47)39(60-43(50)28-21-13-7-14-22-28)40(38(33)55-2)61-44(51)29-23-15-8-16-24-29/h5-25H,1-4H3
AuxInfo	1/0/N:43,44,45,46,1,2,4,3,5,6,7,8,11,12,9,10,13,14,15,16,19,20,17,18,21,24,25,27,26,28,30,22,23,29,36,33,31,32,35,34,37,38,40,39,41,42,61,47,48,50,49,51,52,57,58,59,60,53,54,56,55/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;;s22;d13s14;d15s16;d17s18;d19s20;d21s22;d23;s21;d22;s23;d30s31;d32;s34;s29d35;s24;s25;s26;s27;s28;s29;;;;;d37;d38;d39;d40;d41;d42;s30s37;s33s38;s34s39;s35s40;s31s43;s32s44;s41s45;s42s46;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;/rC:;5.2199,2.0155,0;5.181,12.781,0;-.0256,14.7811,0;-.8675,.4975,0;.8675,.4975,0;5.2199,3.0155,0;4.3568,1.5104,0;5.1854,11.781,0;4.3157,13.2823,0;.8419,14.2836,0;-.8931,14.2836,0;-.8675,1.5027,0;.8675,1.5027,0;4.3479,3.5155,0;3.4848,2.0104,0;4.3157,11.2771,0;3.4459,12.7784,0;.8419,13.2784,0;-.8931,13.2784,0;-.006,5.0104,0;.8571,6.5155,0;.8494,8.2655,0;0,2.0104,0;3.4759,3.0155,0;3.4415,11.7732,0;-.0256,12.7707,0;-.006,6.0105,0;-.0226,8.7655,0;.866,4.5104,0;1.7291,6.0155,0;1.7125,8.7706,0;1.738,5.0104,0;1.7124,9.7706,0;.8404,10.2707,0;-.0315,9.7707,0;0,3.0104,0;2.6084,3.513,0;2.5762,11.2719,0;-.0256,11.7707,0;-1.5242,6.881,0;-.8857,8.2604,0;3.4611,6.0257,0;3.4445,8.7757,0;-2.3857,5.3784,0;-2.6177,8.2502,0;-.866,3.5104,0;1.7439,3.0104,0;1.7094,11.7706,0;-.8916,11.2707,0;-1.5271,7.881,0;-.8798,7.2605,0;.866,3.5104,0;2.6055,4.513,0;2.5777,10.2719,0;.8404,11.2707,0;2.5921,6.5206,0;2.58,8.2732,0;-2.3887,6.3784,0;-1.7547,8.7553,0;-.899,10.2681,0;0,-.5,0;5.6537,1.7667,0;5.6137,13.0317,0;-.0256,15.2811,0;-1.3001,.2469,0;1.3001,.2469,0;5.6525,3.2661,0;4.359,1.0104,0;5.6192,11.5323,0;4.3157,13.7823,0;1.2746,14.5342,0;-1.3257,14.5342,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3479,4.0155,0;3.0533,1.7579,0;4.3179,10.7771,0;3.0133,13.029,0;1.2757,13.0296,0;-1.3268,13.0296,0;-.4386,4.7598,0;3.7085,6.4602,0;3.2137,5.5912,0;3.8956,5.7783,0;3.1933,9.208,0;3.6958,8.3434,0;3.8768,9.027,0;-2.8857,5.377,0;-1.8857,5.3799,0;-2.3843,4.8784,0;-2.8703,8.6818,0;-2.3652,7.8187,0;-3.0492,7.9977,0;
Duplicates	CHEMBL103974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103974.sdf