CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192811_s0_t0 (2535250)

Formula C₂₈H₃₆O₉

MW 516.59

InChIKey NKJCLWNIOFTRBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.16

logP 2.3207

PSA 133.27

MR 130.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.14236

PM7_Total_Energy_ev -6583.30555

PM7_Electronic_Energy_ev -70877.54625

PM7_Dipole_Debye 6.51505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 433.53

PM7_COSMO_Volue_cubic_ang 602.79

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 2.5897868751998296

OPENEYE_Name methyl (1~{S},2~{S},3~{S},5~{R},7~{S},8~{S},10~{R},11~{S},13~{S})-13-acetoxy-5-hydroxy-5,8,12,12,18,19-hexamethyl-4,6,16-trioxo-17-oxapentacyclo[8.5.2.2^{3,7}.0^{1,11}.0^{2,8}]nonadec-18-ene-7-carboxylate

SMILES C1(=C(C2(C(=O)C(C(=O)C1C3C2(CC4C5C3(C(=O)O4)CCC(C5(C)C)OC(=O)C)C)(C)O)C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@@]12C(=C(C)[C@H]([C@H]3[C@]2(C)C[C@H]2OC(=O)[C@@]43[C@@H]2C(C)(C)[C@H](CC4)OC(=O)C)C(=O)[C@@](C1=O)(C)O)C

InChI 1/C28H36O9/c1-12-13(2)28(23(33)35-8)21(31)26(7,34)20(30)17(12)19-25(28,6)11-15-18-24(4,5)16(36-14(3)29)9-10-27(18,19)22(32)37-15/h15-19,34H,9-11H2,1-8H3

InChI_3D 1S/C28H36O9/c1-12-13(2)28(23(33)35-8)21(31)26(7,34)20(30)17(12)19-25(28,6)11-15-18-24(4,5)16(36-14(3)29)9-10-27(18,19)22(32)37-15/h15-19,34H,9-11H2,1-8H3/t15-,16+,17-,18+,19+,25+,26-,27-,28-/m1/s1

AuxInfo 1/0/N:21,22,23,26,27,25,24,28,8,9,10,1,2,7,14,15,11,13,12,3,4,5,6,20,19,17,18,16,33,29,30,31,32,35,36,37,34/E:(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s8;;s1s3;s11;;s10s13;s8;s2s4s6;s3s4;s5s9s12s13;s10s12s16;s13s15;s1;s2;s7;s17;s19;s20;s20;;d3;d4;d5;d6;d7;s5s14;s17;s6s28;s7s15;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:;-.5,-.866,0;2.053,-3.4009,0;.1736,-2.7169,0;4.3958,-4.5086,0;-1.6445,-2.3306,0;8.007,-4.4689,0;5.2267,-4.3857,0;4.2267,-4.3857,0;5.874,-6.653,0;2.2267,-4.3857,0;2.7267,-5.2517,0;4.2267,-6.1178,0;5.2048,-5.9098,0;5.7267,-5.2517,0;0,-1.7321,0;1.1133,-3.0589,0;3.7267,-5.2517,0;5.5649,-7.604,0;5.2267,-6.1178,0;-.875,1.5155,0;-1.5,-.866,0;8.1806,-5.4537,0;.7713,-3.9986,0;5.2559,-8.5551,0;6.8711,-6.7163,0;5.053,-7.1026,0;-2.7578,-3.6574,0;2.8191,-2.7581,0;-.5924,-3.3596,0;4.1879,-3.5304,0;-2.4105,-1.6878,0;8.773,-3.8261,0;5.3094,-4.9153,0;1.4554,-2.1192,0;-1.8181,-3.3154,0;7.0673,-4.1269,0;5.1399,-3.8933,0;5.6965,-4.2147,0;3.7568,-4.2147,0;4.3135,-3.8933,0;6.1818,-6.259,0;6.3154,-6.8877,0;2.6965,-4.2147,0;2.2267,-5.2517,0;3.9767,-6.5508,0;5.6804,-5.7553,0;6.1097,-5.5731,0;-1.308,1.2655,0;-1.125,1.9486,0;-.442,1.7655,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;8.673,-5.3669,0;7.6882,-5.5405,0;8.2674,-5.9461,0;1.2412,-4.1696,0;.6003,-4.4684,0;.3015,-3.8276,0;5.7315,-8.7096,0;4.7804,-8.4006,0;5.1014,-9.0306,0;7.0422,-6.2464,0;6.7001,-7.1861,0;7.341,-6.8873,0;5.5454,-7.1894,0;4.5606,-7.0157,0;4.9662,-7.595,0;-2.5868,-4.1273,0;-2.9288,-3.1876,0;-3.2277,-3.8284,0;1.134,-1.7362,0;

Duplicates CHEMBL5192811_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t0.sdf

Formula	C₂₈H₃₆O₉
MW	516.59
InChIKey	NKJCLWNIOFTRBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.16
logP	2.3207
PSA	133.27
MR	130.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.14236
PM7_Total_Energy_ev	-6583.30555
PM7_Electronic_Energy_ev	-70877.54625
PM7_Dipole_Debye	6.51505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	433.53
PM7_COSMO_Volue_cubic_ang	602.79
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	2.5897868751998296
OPENEYE_Name	methyl (1~{S},2~{S},3~{S},5~{R},7~{S},8~{S},10~{R},11~{S},13~{S})-13-acetoxy-5-hydroxy-5,8,12,12,18,19-hexamethyl-4,6,16-trioxo-17-oxapentacyclo[8.5.2.2^{3,7}.0^{1,11}.0^{2,8}]nonadec-18-ene-7-carboxylate
SMILES	C1(=C(C2(C(=O)C(C(=O)C1C3C2(CC4C5C3(C(=O)O4)CCC(C5(C)C)OC(=O)C)C)(C)O)C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@@]12C(=C(C)[C@H]([C@H]3[C@]2(C)C[C@H]2OC(=O)[C@@]43[C@@H]2C(C)(C)[C@H](CC4)OC(=O)C)C(=O)[C@@](C1=O)(C)O)C
InChI	1/C28H36O9/c1-12-13(2)28(23(33)35-8)21(31)26(7,34)20(30)17(12)19-25(28,6)11-15-18-24(4,5)16(36-14(3)29)9-10-27(18,19)22(32)37-15/h15-19,34H,9-11H2,1-8H3
InChI_3D	1S/C28H36O9/c1-12-13(2)28(23(33)35-8)21(31)26(7,34)20(30)17(12)19-25(28,6)11-15-18-24(4,5)16(36-14(3)29)9-10-27(18,19)22(32)37-15/h15-19,34H,9-11H2,1-8H3/t15-,16+,17-,18+,19+,25+,26-,27-,28-/m1/s1
AuxInfo	1/0/N:21,22,23,26,27,25,24,28,8,9,10,1,2,7,14,15,11,13,12,3,4,5,6,20,19,17,18,16,33,29,30,31,32,35,36,37,34/E:(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s8;;s1s3;s11;;s10s13;s8;s2s4s6;s3s4;s5s9s12s13;s10s12s16;s13s15;s1;s2;s7;s17;s19;s20;s20;;d3;d4;d5;d6;d7;s5s14;s17;s6s28;s7s15;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:;-.5,-.866,0;2.053,-3.4009,0;.1736,-2.7169,0;4.3958,-4.5086,0;-1.6445,-2.3306,0;8.007,-4.4689,0;5.2267,-4.3857,0;4.2267,-4.3857,0;5.874,-6.653,0;2.2267,-4.3857,0;2.7267,-5.2517,0;4.2267,-6.1178,0;5.2048,-5.9098,0;5.7267,-5.2517,0;0,-1.7321,0;1.1133,-3.0589,0;3.7267,-5.2517,0;5.5649,-7.604,0;5.2267,-6.1178,0;-.875,1.5155,0;-1.5,-.866,0;8.1806,-5.4537,0;.7713,-3.9986,0;5.2559,-8.5551,0;6.8711,-6.7163,0;5.053,-7.1026,0;-2.7578,-3.6574,0;2.8191,-2.7581,0;-.5924,-3.3596,0;4.1879,-3.5304,0;-2.4105,-1.6878,0;8.773,-3.8261,0;5.3094,-4.9153,0;1.4554,-2.1192,0;-1.8181,-3.3154,0;7.0673,-4.1269,0;5.1399,-3.8933,0;5.6965,-4.2147,0;3.7568,-4.2147,0;4.3135,-3.8933,0;6.1818,-6.259,0;6.3154,-6.8877,0;2.6965,-4.2147,0;2.2267,-5.2517,0;3.9767,-6.5508,0;5.6804,-5.7553,0;6.1097,-5.5731,0;-1.308,1.2655,0;-1.125,1.9486,0;-.442,1.7655,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;8.673,-5.3669,0;7.6882,-5.5405,0;8.2674,-5.9461,0;1.2412,-4.1696,0;.6003,-4.4684,0;.3015,-3.8276,0;5.7315,-8.7096,0;4.7804,-8.4006,0;5.1014,-9.0306,0;7.0422,-6.2464,0;6.7001,-7.1861,0;7.341,-6.8873,0;5.5454,-7.1894,0;4.5606,-7.0157,0;4.9662,-7.595,0;-2.5868,-4.1273,0;-2.9288,-3.1876,0;-3.2277,-3.8284,0;1.134,-1.7362,0;
Duplicates	CHEMBL5192811_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t0.sdf