CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191238 (2533537)

Formula C₂₉H₂₉BrO₇

MW 569.45

InChIKey WHAUHKCUIBWETP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 8

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 4.1299

PSA 90.19

MR 135.587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.36238

PM7_Total_Energy_ev -6238.70232

PM7_Electronic_Energy_ev -60421.42431

PM7_Dipole_Debye 5.02904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 485.44

PM7_COSMO_Volue_cubic_ang 606.8

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.3385301668429093

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(4-bromophenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)Br

Canonical_SMILES O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccc(cc1)Br

InChI 1/C29H29BrO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-17-18(13-33-24(17)32)19(26)12-20-28(29,35-20)25(27)34-21(31)9-6-15-4-7-16(30)8-5-15/h4-9,14,19-20,22-23,25H,10-13H2,1-3H3

InChI_3D 1S/C29H29BrO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-17-18(13-33-24(17)32)19(26)12-20-28(29,35-20)25(27)34-21(31)9-6-15-4-7-16(30)8-5-15/h4-9,14,19-20,22-23,25H,10-13H2,1-3H3/b9-6+/t19-,20-,22-,23-,25+,26-,27-,28+,29+/m0/s1

AuxInfo 1/0/N:27,28,26,1,2,10,3,4,11,13,15,16,14,29,5,6,7,8,17,18,12,20,19,9,21,22,25,23,24,37,31,30,32,36,33,35,34/E:(1,2)(4,5)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s6;s1;s2;s3;s4;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.582,-4.8215,0;-3.9392,-4.0554,0;-5.5092,-4.4468,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-4.24,-5.7611,0;-4.4692,-3.2074,0;-3.2552,-5.9348,0;-2.3116,-3.463,0;-2.9544,-4.2291,0;-1.3268,-3.6367,0;-1.2856,-6.2821,0;-.3008,-6.4557,0;0,-4.75,0;-2.6124,-5.1687,0;-.9848,-4.5764,0;-1.6276,-5.3424,0;.342,-5.6897,0;-3.5972,-4.9951,0;2.3285,-6.0308,0;2.9262,-4.7491,0;1.9865,-5.0912,0;-6.3573,-4.9768,0;1.7321,-3,0;-5.4394,-3.4493,0;-.342,-3.8103,0;-2.2704,-6.1084,0;.684,-6.6294,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-4.24,-6.2611,0;-4.7324,-5.848,0;-4.6402,-2.7375,0;-4.0198,-2.9882,0;-2.8222,-6.1848,0;-3.4262,-6.4046,0;-2.7446,-3.213,0;-2.1406,-2.9932,0;-2.462,-4.3159,0;-1.24,-3.1443,0;-1.3724,-6.7745,0;-.3876,-6.9481,0;.4924,-4.6632,0;-3.684,-5.4875,0;-3.5104,-4.5027,0;-4.0896,-4.9083,0;1.8587,-6.2019,0;2.7983,-5.8598,0;2.4995,-6.5007,0;2.7552,-4.2793,0;3.0972,-5.219,0;3.396,-4.5781,0;1.8155,-4.6213,0;

Duplicates CHEMBL5191238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191238.sdf

Formula	C₂₉H₂₉BrO₇
MW	569.45
InChIKey	WHAUHKCUIBWETP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	8
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	4.1299
PSA	90.19
MR	135.587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.36238
PM7_Total_Energy_ev	-6238.70232
PM7_Electronic_Energy_ev	-60421.42431
PM7_Dipole_Debye	5.02904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	485.44
PM7_COSMO_Volue_cubic_ang	606.8
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.3385301668429093
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(4-bromophenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)Br
Canonical_SMILES	O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccc(cc1)Br
InChI	1/C29H29BrO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-17-18(13-33-24(17)32)19(26)12-20-28(29,35-20)25(27)34-21(31)9-6-15-4-7-16(30)8-5-15/h4-9,14,19-20,22-23,25H,10-13H2,1-3H3
InChI_3D	1S/C29H29BrO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-17-18(13-33-24(17)32)19(26)12-20-28(29,35-20)25(27)34-21(31)9-6-15-4-7-16(30)8-5-15/h4-9,14,19-20,22-23,25H,10-13H2,1-3H3/b9-6+/t19-,20-,22-,23-,25+,26-,27-,28+,29+/m0/s1
AuxInfo	1/0/N:27,28,26,1,2,10,3,4,11,13,15,16,14,29,5,6,7,8,17,18,12,20,19,9,21,22,25,23,24,37,31,30,32,36,33,35,34/E:(1,2)(4,5)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s6;s1;s2;s3;s4;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.582,-4.8215,0;-3.9392,-4.0554,0;-5.5092,-4.4468,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-4.24,-5.7611,0;-4.4692,-3.2074,0;-3.2552,-5.9348,0;-2.3116,-3.463,0;-2.9544,-4.2291,0;-1.3268,-3.6367,0;-1.2856,-6.2821,0;-.3008,-6.4557,0;0,-4.75,0;-2.6124,-5.1687,0;-.9848,-4.5764,0;-1.6276,-5.3424,0;.342,-5.6897,0;-3.5972,-4.9951,0;2.3285,-6.0308,0;2.9262,-4.7491,0;1.9865,-5.0912,0;-6.3573,-4.9768,0;1.7321,-3,0;-5.4394,-3.4493,0;-.342,-3.8103,0;-2.2704,-6.1084,0;.684,-6.6294,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-4.24,-6.2611,0;-4.7324,-5.848,0;-4.6402,-2.7375,0;-4.0198,-2.9882,0;-2.8222,-6.1848,0;-3.4262,-6.4046,0;-2.7446,-3.213,0;-2.1406,-2.9932,0;-2.462,-4.3159,0;-1.24,-3.1443,0;-1.3724,-6.7745,0;-.3876,-6.9481,0;.4924,-4.6632,0;-3.684,-5.4875,0;-3.5104,-4.5027,0;-4.0896,-4.9083,0;1.8587,-6.2019,0;2.7983,-5.8598,0;2.4995,-6.5007,0;2.7552,-4.2793,0;3.0972,-5.219,0;3.396,-4.5781,0;1.8155,-4.6213,0;
Duplicates	CHEMBL5191238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191238.sdf