CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196886 (2539729)

Formula C₂₃H₂₅BrO₈

MW 509.35

InChIKey FLKVZIBFDCUCOD-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 -294.78983

PM7_Total_Energy_ev -5747.08558

PM7_Electronic_Energy_ev -53863.70409

PM7_Dipole_Debye 5.19064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 401.12

PM7_COSMO_Volue_cubic_ang 513.54

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.8405067656045393

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-(3-bromophenyl)acetate

SMILES c1cc(cc(c1)Br)CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C

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)Cc1cccc(c1)Br

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

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

AuxInfo 1/0/N:21,22,1,2,3,10,11,4,23,12,13,15,5,6,16,9,14,7,8,19,18,20,17,32,26,29,24,25,30,27,28,31/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.6211,-2.5474,0;4.2169,-1.3878,0;2.5981,-.505,0;5.6247,-5.3245,0;5.9351,-4.3739,0;3.4041,-3.9635,0;5.6941,-2.0481,0;.6594,-2.8216,0;4.6247,-5.3231,0;3.3011,-2.9688,0;4.1109,-2.3822,0;4.3171,-4.3716,0;5.0239,-2.7903,0;5.127,-3.7849,0;4.8051,-7.0637,0;4.214,-3.3769,0;1.7328,-.0038,0;1.8644,-1.5774,0;3.4747,-.7176,0;3.4648,-.0063,0;5.1953,-1.1813,0;2.3394,-3.2431,0;.9336,-3.7833,0;6.6438,-2.9121,0;2.5966,-1.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1137,-5.4292,0;5.5717,-5.8217,0;6.1858,-3.9412,0;6.3916,-4.5779,0;3.2825,-4.4485,0;2.9054,-3.9279,0;6.099,-1.7548,0;6.0281,-2.4202,0;.5223,-2.3408,0;4.1355,-5.4263,0;3.0825,-2.5191,0;5.3025,-7.0122,0;4.3078,-7.1153,0;4.8567,-7.5611,0;4.5073,-3.7818,0;3.9207,-2.9719,0;3.8091,-3.6702,0;1.4822,-.4364,0;1.9834,.4289,0;1.4186,-3.9049,0;7.0764,-3.1628,0;

Duplicates CHEMBL5196886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196886.sdf

Formula	C₂₃H₂₅BrO₈
MW	509.35
InChIKey	FLKVZIBFDCUCOD-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	-294.78983
PM7_Total_Energy_ev	-5747.08558
PM7_Electronic_Energy_ev	-53863.70409
PM7_Dipole_Debye	5.19064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	401.12
PM7_COSMO_Volue_cubic_ang	513.54
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.8405067656045393
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-(3-bromophenyl)acetate
SMILES	c1cc(cc(c1)Br)CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C
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)Cc1cccc(c1)Br
InChI	1/C23H25BrO8/c1-12-6-7-22(29)20(2)11-30-19(28)23(20,15-10-21(12,22)17(26)18(27)31-15)32-16(25)9-13-4-3-5-14(24)8-13/h3-5,8,12,15,17,26,29H,6-7,9-11H2,1-2H3
InChI_3D	1S/C23H25BrO8/c1-12-6-7-22(29)20(2)11-30-19(28)23(20,15-10-21(12,22)17(26)18(27)31-15)32-16(25)9-13-4-3-5-14(24)8-13/h3-5,8,12,15,17,26,29H,6-7,9-11H2,1-2H3/t12-,15-,17+,20+,21+,22+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,10,11,4,23,12,13,15,5,6,16,9,14,7,8,19,18,20,17,32,26,29,24,25,30,27,28,31/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.6211,-2.5474,0;4.2169,-1.3878,0;2.5981,-.505,0;5.6247,-5.3245,0;5.9351,-4.3739,0;3.4041,-3.9635,0;5.6941,-2.0481,0;.6594,-2.8216,0;4.6247,-5.3231,0;3.3011,-2.9688,0;4.1109,-2.3822,0;4.3171,-4.3716,0;5.0239,-2.7903,0;5.127,-3.7849,0;4.8051,-7.0637,0;4.214,-3.3769,0;1.7328,-.0038,0;1.8644,-1.5774,0;3.4747,-.7176,0;3.4648,-.0063,0;5.1953,-1.1813,0;2.3394,-3.2431,0;.9336,-3.7833,0;6.6438,-2.9121,0;2.5966,-1.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1137,-5.4292,0;5.5717,-5.8217,0;6.1858,-3.9412,0;6.3916,-4.5779,0;3.2825,-4.4485,0;2.9054,-3.9279,0;6.099,-1.7548,0;6.0281,-2.4202,0;.5223,-2.3408,0;4.1355,-5.4263,0;3.0825,-2.5191,0;5.3025,-7.0122,0;4.3078,-7.1153,0;4.8567,-7.5611,0;4.5073,-3.7818,0;3.9207,-2.9719,0;3.8091,-3.6702,0;1.4822,-.4364,0;1.9834,.4289,0;1.4186,-3.9049,0;7.0764,-3.1628,0;
Duplicates	CHEMBL5196886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196886.sdf