CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192811_s0_t1 (2535251)

Formula C₂₈H₃₆O₉

MW 516.59

InChIKey WZLDVRRDEFHRLN-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 1.2

logP 2.3207

PSA 133.27

MR 130.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.75483

PM7_Total_Energy_ev -6581.63251

PM7_Electronic_Energy_ev -70955.36841

PM7_Dipole_Debye 4.01268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 434.29

PM7_COSMO_Volue_cubic_ang 603.4

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.8144332563099894

OPENEYE_Name methyl (1~{S},2~{R},5~{R},7~{R},8~{S},10~{R},11~{S},13~{S},18~{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-3(19)-ene-7-carboxylate

SMILES C1(=C2C(=O)C(C(=O)C(C1C)(C3(C2C45C(=O)OC(C3)C4C(C(CC5)OC(=O)C)(C)C)C)C(=O)OC)(C)O)C

Canonical_SMILES COC(=O)[C@@]12[C@@H](C)C(=C([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/h13,15-16,18-19,34H,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/h13,15-16,18-19,34H,9-11H2,1-8H3/t13-,15+,16-,18-,19-,25-,26+,27+,28+/m0/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:s1;;;;;;;s8;;d1s3;s11;;s10s13;s8;s2s4s6;s3s4;s5s9s12s13;s10s12s16;s13s15;s1;s2;s7;s17;s19;s20;s20;;d3;d4;d5;d6;d7;s5s14;s17;s6s28;s7s15;s2;s8;s8;s9;s9;s10;s10;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;3.9673,-3.0855,0;-1.6445,-2.3306,0;6.7081,-.7339,0;4.5248,-2.4573,0;3.7588,-3.1001,0;6.478,-3.7781,0;2.2267,-4.3857,0;3.1664,-4.7277,0;4.8721,-4.427,0;5.4878,-3.639,0;5.4645,-2.7994,0;0,-1.7321,0;1.1133,-3.0589,0;3.9324,-4.0849,0;6.8526,-4.7053,0;5.6382,-3.7842,0;-.875,1.5155,0;-1.266,-.2232,0;6.8817,.2509,0;1.4554,-2.1192,0;7.5082,-6.3279,0;7.2826,-3.1856,0;6.5132,-5.2997,0;-2.7578,-3.6574,0;2.8191,-2.7581,0;-.5924,-3.3596,0;3.1793,-2.4699,0;-2.4105,-1.6878,0;7.4741,-1.3767,0;4.9286,-2.8099,0;.7713,-3.9986,0;-1.8181,-3.3154,0;5.7684,-1.076,0;-.883,-1.1874,0;4.1418,-2.136,0;4.7748,-2.0243,0;3.2889,-3.2711,0;3.5088,-2.6671,0;6.4606,-3.2784,0;6.9671,-3.6742,0;2.7834,-5.0491,0;4.9589,-4.9194,0;5.7527,-3.2149,0;5.9645,-2.7994,0;-1.308,1.2655,0;-1.125,1.9486,0;-.442,1.7655,0;-1.5874,-.6063,0;-1.6491,.0982,0;-.9447,.1598,0;6.3893,.3377,0;7.3741,.164,0;6.9686,.7433,0;1.9252,-2.2902,0;.9855,-1.9482,0;1.6264,-1.6493,0;7.0446,-6.5152,0;7.9718,-6.1406,0;7.6955,-6.7915,0;7.1116,-2.7158,0;7.7525,-3.0146,0;7.4536,-3.6555,0;6.9462,-5.0497,0;6.0801,-5.5497,0;6.7632,-5.7327,0;-2.5868,-4.1273,0;-2.9288,-3.1876,0;-3.2277,-3.8284,0;1.0927,-4.3816,0;

Duplicates CHEMBL5192811_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t1.sdf

Formula	C₂₈H₃₆O₉
MW	516.59
InChIKey	WZLDVRRDEFHRLN-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	1.2
logP	2.3207
PSA	133.27
MR	130.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.75483
PM7_Total_Energy_ev	-6581.63251
PM7_Electronic_Energy_ev	-70955.36841
PM7_Dipole_Debye	4.01268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	434.29
PM7_COSMO_Volue_cubic_ang	603.4
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.8144332563099894
OPENEYE_Name	methyl (1~{S},2~{R},5~{R},7~{R},8~{S},10~{R},11~{S},13~{S},18~{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-3(19)-ene-7-carboxylate
SMILES	C1(=C2C(=O)C(C(=O)C(C1C)(C3(C2C45C(=O)OC(C3)C4C(C(CC5)OC(=O)C)(C)C)C)C(=O)OC)(C)O)C
Canonical_SMILES	COC(=O)[C@@]12[C@@H](C)C(=C([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/h13,15-16,18-19,34H,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/h13,15-16,18-19,34H,9-11H2,1-8H3/t13-,15+,16-,18-,19-,25-,26+,27+,28+/m0/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:s1;;;;;;;s8;;d1s3;s11;;s10s13;s8;s2s4s6;s3s4;s5s9s12s13;s10s12s16;s13s15;s1;s2;s7;s17;s19;s20;s20;;d3;d4;d5;d6;d7;s5s14;s17;s6s28;s7s15;s2;s8;s8;s9;s9;s10;s10;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;3.9673,-3.0855,0;-1.6445,-2.3306,0;6.7081,-.7339,0;4.5248,-2.4573,0;3.7588,-3.1001,0;6.478,-3.7781,0;2.2267,-4.3857,0;3.1664,-4.7277,0;4.8721,-4.427,0;5.4878,-3.639,0;5.4645,-2.7994,0;0,-1.7321,0;1.1133,-3.0589,0;3.9324,-4.0849,0;6.8526,-4.7053,0;5.6382,-3.7842,0;-.875,1.5155,0;-1.266,-.2232,0;6.8817,.2509,0;1.4554,-2.1192,0;7.5082,-6.3279,0;7.2826,-3.1856,0;6.5132,-5.2997,0;-2.7578,-3.6574,0;2.8191,-2.7581,0;-.5924,-3.3596,0;3.1793,-2.4699,0;-2.4105,-1.6878,0;7.4741,-1.3767,0;4.9286,-2.8099,0;.7713,-3.9986,0;-1.8181,-3.3154,0;5.7684,-1.076,0;-.883,-1.1874,0;4.1418,-2.136,0;4.7748,-2.0243,0;3.2889,-3.2711,0;3.5088,-2.6671,0;6.4606,-3.2784,0;6.9671,-3.6742,0;2.7834,-5.0491,0;4.9589,-4.9194,0;5.7527,-3.2149,0;5.9645,-2.7994,0;-1.308,1.2655,0;-1.125,1.9486,0;-.442,1.7655,0;-1.5874,-.6063,0;-1.6491,.0982,0;-.9447,.1598,0;6.3893,.3377,0;7.3741,.164,0;6.9686,.7433,0;1.9252,-2.2902,0;.9855,-1.9482,0;1.6264,-1.6493,0;7.0446,-6.5152,0;7.9718,-6.1406,0;7.6955,-6.7915,0;7.1116,-2.7158,0;7.7525,-3.0146,0;7.4536,-3.6555,0;6.9462,-5.0497,0;6.0801,-5.5497,0;6.7632,-5.7327,0;-2.5868,-4.1273,0;-2.9288,-3.1876,0;-3.2277,-3.8284,0;1.0927,-4.3816,0;
Duplicates	CHEMBL5192811_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192811_s0_t1.sdf