CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189444 (2531515)

Formula C₂₃H₂₅BrO₈

MW 509.35

InChIKey ODZVCIIDKGYXKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.67

logP 1.6741

PSA 119.36

MR 113.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.59738

PM7_Total_Energy_ev -5747.08077

PM7_Electronic_Energy_ev -53728.26884

PM7_Dipole_Debye 6.79538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 400.95

PM7_COSMO_Volue_cubic_ang 514.02

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.855674922600619

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 2-(4-bromophenyl)acetate

SMILES c1cc(ccc1CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C)Br

Canonical_SMILES O=C(O[C@@]12C(=O)OC[C@@]2(C)[C@@]2([C@@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O)Cc1ccc(cc1)Br

InChI 1/C23H25BrO8/c1-12-7-8-22(29)20(2)11-30-19(28)23(20,15-10-21(12,22)17(26)18(27)31-15)32-16(25)9-13-3-5-14(24)6-4-13/h3-6,12,15,17,26,29H,7-11H2,1-2H3

InChI_3D 1S/C23H25BrO8/c1-12-7-8-22(29)20(2)11-30-19(28)23(20,15-10-21(12,22)17(26)18(27)31-15)32-16(25)9-13-3-5-14(24)6-4-13/h3-6,12,15,17,26,29H,7-11H2,1-2H3/t12-,15-,17+,20+,21+,22+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,10,11,23,12,13,15,5,6,16,9,14,7,8,19,18,20,17,32,26,29,24,25,30,27,28,31/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;s5s9;d7;d8;d9;s8s13;s7s16;s14;s20;s9s17;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.257,-2.1783,0;-.0475,-3.8433,0;0,-2,0;2.6532,-7.0347,0;1.675,-6.8268,0;2.5886,-4.431,0;-.2167,-5.4524,0;2.9763,-1.4836,0;3.1532,-6.1687,0;1.7796,-3.8433,0;.866,-4.25,0;2.4841,-5.4256,0;.7615,-5.2445,0;1.5705,-5.8323,0;4.569,-7.1973,0;1.675,-4.8378,0;0,-1,0;1.2957,-1.9027,0;-.2554,-2.8651,0;-.866,-2.5,0;-.7167,-4.5864,0;2.4989,-3.1486,0;3.671,-2.203,0;.055,-6.7073,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4987,-7.5103,0;3.11,-7.2381,0;1.175,-6.8268,0;1.6228,-7.3241,0;3.0692,-4.5689,0;2.8078,-3.9817,0;-.6734,-5.6558,0;-.0621,-5.928,0;2.629,-1.124,0;3.4878,-5.7971,0;1.5,-3.4287,0;4.2751,-7.6018,0;4.8629,-6.7928,0;4.9735,-7.4912,0;1.8784,-5.2946,0;1.4717,-4.381,0;2.1318,-4.6344,0;.5,-1,0;-.5,-1,0;3.5332,-2.6836,0;.055,-7.2073,0;

Duplicates CHEMBL5189444

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189444.sdf

Formula	C₂₃H₂₅BrO₈
MW	509.35
InChIKey	ODZVCIIDKGYXKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.67
logP	1.6741
PSA	119.36
MR	113.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.59738
PM7_Total_Energy_ev	-5747.08077
PM7_Electronic_Energy_ev	-53728.26884
PM7_Dipole_Debye	6.79538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	400.95
PM7_COSMO_Volue_cubic_ang	514.02
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.855674922600619
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 2-(4-bromophenyl)acetate
SMILES	c1cc(ccc1CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C)Br
Canonical_SMILES	O=C(O[C@@]12C(=O)OC[C@@]2(C)[C@@]2([C@@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O)Cc1ccc(cc1)Br
InChI	1/C23H25BrO8/c1-12-7-8-22(29)20(2)11-30-19(28)23(20,15-10-21(12,22)17(26)18(27)31-15)32-16(25)9-13-3-5-14(24)6-4-13/h3-6,12,15,17,26,29H,7-11H2,1-2H3
InChI_3D	1S/C23H25BrO8/c1-12-7-8-22(29)20(2)11-30-19(28)23(20,15-10-21(12,22)17(26)18(27)31-15)32-16(25)9-13-3-5-14(24)6-4-13/h3-6,12,15,17,26,29H,7-11H2,1-2H3/t12-,15-,17+,20+,21+,22+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,10,11,23,12,13,15,5,6,16,9,14,7,8,19,18,20,17,32,26,29,24,25,30,27,28,31/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;s5s9;d7;d8;d9;s8s13;s7s16;s14;s20;s9s17;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.257,-2.1783,0;-.0475,-3.8433,0;0,-2,0;2.6532,-7.0347,0;1.675,-6.8268,0;2.5886,-4.431,0;-.2167,-5.4524,0;2.9763,-1.4836,0;3.1532,-6.1687,0;1.7796,-3.8433,0;.866,-4.25,0;2.4841,-5.4256,0;.7615,-5.2445,0;1.5705,-5.8323,0;4.569,-7.1973,0;1.675,-4.8378,0;0,-1,0;1.2957,-1.9027,0;-.2554,-2.8651,0;-.866,-2.5,0;-.7167,-4.5864,0;2.4989,-3.1486,0;3.671,-2.203,0;.055,-6.7073,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4987,-7.5103,0;3.11,-7.2381,0;1.175,-6.8268,0;1.6228,-7.3241,0;3.0692,-4.5689,0;2.8078,-3.9817,0;-.6734,-5.6558,0;-.0621,-5.928,0;2.629,-1.124,0;3.4878,-5.7971,0;1.5,-3.4287,0;4.2751,-7.6018,0;4.8629,-6.7928,0;4.9735,-7.4912,0;1.8784,-5.2946,0;1.4717,-4.381,0;2.1318,-4.6344,0;.5,-1,0;-.5,-1,0;3.5332,-2.6836,0;.055,-7.2073,0;
Duplicates	CHEMBL5189444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189444.sdf