CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189258 (2531316)

Formula C₁₉H₂₅BrO₈

MW 461.31

InChIKey UFJWKGJVRKGZGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 1.36

logP 0.844

PSA 119.36

MR 98.5956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.30245

PM7_Total_Energy_ev -5256.34203

PM7_Electronic_Energy_ev -48186.80201

PM7_Dipole_Debye 5.3739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 351.43

PM7_COSMO_Volue_cubic_ang 463.77

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 10.264

PM7_Global_Hardness_ev 5.132

PM7_Global_Softness_ev 0.19485580670303976

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.283

PM7_Electrophilicity_ev 2.7626290919719407

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] 4-bromobutanoate

SMILES C1(=O)C(C23CC(O1)C4(C(=O)OCC4(C2(CCC3C)O)C)OC(=O)CCCBr)O

Canonical_SMILES BrCCCC(=O)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

InChI 1/C19H25BrO8/c1-10-5-6-18(25)16(2)9-26-15(24)19(16,28-12(21)4-3-7-20)11-8-17(10,18)13(22)14(23)27-11/h10-11,13,22,25H,3-9H2,1-2H3

InChI_3D 1S/C19H25BrO8/c1-10-5-6-18(25)16(2)9-26-15(24)19(16,28-12(21)4-3-7-20)11-8-17(10,18)13(22)14(23)27-11/h10-11,13,22,25H,3-9H2,1-2H3/t10-,11-,13+,16+,17+,18+,19-/m1/s1

AuxInfo 1/0/N:15,16,18,17,4,5,19,6,7,9,10,3,8,1,2,13,12,14,11,28,22,25,20,21,26,23,24,27/rA:53cCCCCCCCCCCCCCCCCCCCOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s1;s4;s6;s2s10;s6s8s9;s7s11;s5s12s13;s9;s13;s3;s17;s18;d1;d2;d3;s2s7;s1s10;s8;s14;s3s11;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;/rC:;-1.2872,2.9187,0;-3.0255,2.3039,0;2.5827,1.3364,0;2.0827,2.2024,0;.0865,.5933,0;.191,3.5768,0;1,0,0;1.9135,.5933,0;-.7226,1.181,0;-.618,2.1756,0;1,1,0;.2955,2.5823,0;1.1045,1.9945,0;3.3293,-.4354,0;.191,1.5878,0;-3.9766,1.9949,0;-4.9276,1.6859,0;-5.8787,1.3769,0;-.5,-.866,0;-2.2817,2.8142,0;-2.8176,3.2821,0;-.7872,3.7847,0;-1.1609,.2823,0;1,-1,0;1.4684,3.7063,0;-2.2824,1.6348,0;-6.8298,1.0679,0;2.9872,1.6303,0;2.9172,.9648,0;1.9282,2.678,0;2.5394,2.4058,0;.3661,.1787,0;-.2732,.2459,0;.2432,4.0741,0;.691,3.5768,0;1.5,0,0;1.6635,.1602,0;-1.2032,1.3189,0;3.0354,-.8399,0;3.6232,-.0309,0;3.7338,-.7293,0;.6882,1.5355,0;-.3063,1.64,0;.1387,1.0905,0;-4.1311,2.4704,0;-3.8221,1.5194,0;-5.0821,2.1614,0;-4.7731,1.2104,0;-6.0332,1.8524,0;-5.7242,.9013,0;1.433,-1.25,0;1.9439,3.8608,0;

Duplicates CHEMBL5189258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189258.sdf

Formula	C₁₉H₂₅BrO₈
MW	461.31
InChIKey	UFJWKGJVRKGZGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	1.36
logP	0.844
PSA	119.36
MR	98.5956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.30245
PM7_Total_Energy_ev	-5256.34203
PM7_Electronic_Energy_ev	-48186.80201
PM7_Dipole_Debye	5.3739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	351.43
PM7_COSMO_Volue_cubic_ang	463.77
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	10.264
PM7_Global_Hardness_ev	5.132
PM7_Global_Softness_ev	0.19485580670303976
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.283
PM7_Electrophilicity_ev	2.7626290919719407
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] 4-bromobutanoate
SMILES	C1(=O)C(C23CC(O1)C4(C(=O)OCC4(C2(CCC3C)O)C)OC(=O)CCCBr)O
Canonical_SMILES	BrCCCC(=O)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
InChI	1/C19H25BrO8/c1-10-5-6-18(25)16(2)9-26-15(24)19(16,28-12(21)4-3-7-20)11-8-17(10,18)13(22)14(23)27-11/h10-11,13,22,25H,3-9H2,1-2H3
InChI_3D	1S/C19H25BrO8/c1-10-5-6-18(25)16(2)9-26-15(24)19(16,28-12(21)4-3-7-20)11-8-17(10,18)13(22)14(23)27-11/h10-11,13,22,25H,3-9H2,1-2H3/t10-,11-,13+,16+,17+,18+,19-/m1/s1
AuxInfo	1/0/N:15,16,18,17,4,5,19,6,7,9,10,3,8,1,2,13,12,14,11,28,22,25,20,21,26,23,24,27/rA:53cCCCCCCCCCCCCCCCCCCCOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s1;s4;s6;s2s10;s6s8s9;s7s11;s5s12s13;s9;s13;s3;s17;s18;d1;d2;d3;s2s7;s1s10;s8;s14;s3s11;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;/rC:;-1.2872,2.9187,0;-3.0255,2.3039,0;2.5827,1.3364,0;2.0827,2.2024,0;.0865,.5933,0;.191,3.5768,0;1,0,0;1.9135,.5933,0;-.7226,1.181,0;-.618,2.1756,0;1,1,0;.2955,2.5823,0;1.1045,1.9945,0;3.3293,-.4354,0;.191,1.5878,0;-3.9766,1.9949,0;-4.9276,1.6859,0;-5.8787,1.3769,0;-.5,-.866,0;-2.2817,2.8142,0;-2.8176,3.2821,0;-.7872,3.7847,0;-1.1609,.2823,0;1,-1,0;1.4684,3.7063,0;-2.2824,1.6348,0;-6.8298,1.0679,0;2.9872,1.6303,0;2.9172,.9648,0;1.9282,2.678,0;2.5394,2.4058,0;.3661,.1787,0;-.2732,.2459,0;.2432,4.0741,0;.691,3.5768,0;1.5,0,0;1.6635,.1602,0;-1.2032,1.3189,0;3.0354,-.8399,0;3.6232,-.0309,0;3.7338,-.7293,0;.6882,1.5355,0;-.3063,1.64,0;.1387,1.0905,0;-4.1311,2.4704,0;-3.8221,1.5194,0;-5.0821,2.1614,0;-4.7731,1.2104,0;-6.0332,1.8524,0;-5.7242,.9013,0;1.433,-1.25,0;1.9439,3.8608,0;
Duplicates	CHEMBL5189258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189258.sdf