CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189458 (2531532)

Formula C₂₇H₃₀N₂O₆

MW 478.54

InChIKey IMFHDRNHKNSENE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.2351

PSA 118.84

MR 125.704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.75349

PM7_Total_Energy_ev -5863.88799

PM7_Electronic_Energy_ev -58225.23946

PM7_Dipole_Debye 6.21285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 438.31

PM7_COSMO_Volue_cubic_ang 557.34

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -5.549

PM7_Electronigativity_ev 5.549

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 3.604706274877078

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-pyrimidin-5-ylprop-2-enoate

SMILES c1c(cncn1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cncnc1

InChI 1/C27H30N2O6/c1-15-17-6-7-18-25-10-4-9-24(2,3)20(25)22(32)27(33,34-13-25)26(18,21(15)31)23(17)35-19(30)8-5-16-11-28-14-29-12-16/h4-5,8,10-12,14,17-18,20,22-23,32-33H,1,6-7,9,13H2,2-3H3

InChI_3D 1S/C27H30N2O6/c1-15-17-6-7-18-25-10-4-9-24(2,3)20(25)22(32)27(33,34-13-25)26(18,21(15)31)23(17)35-19(30)8-5-16-11-28-14-29-12-16/h4-5,8,10-12,14,17-18,20,22-23,32-33H,1,6-7,9,13H2,2-3H3/b8-5+/t17-,18-,20+,22-,23+,25+,26-,27+/m0/s1

AuxInfo 1/0/N:9,26,27,5,10,14,15,11,13,6,1,2,16,3,7,4,17,18,12,19,8,21,20,24,22,23,25,28,29,31,30,33,34,32,35/E:(2,3)(11,12)(28,29)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;;s7;d7;s4;w10;s11;s5;;s14;;s7s14;s15;;s17;s19;s6s16s18s19;s8s18s20;s13s19;s21s23;s24;s24;s1d3;d2s3;d8;d12;s16s25;s21;s25;s12s20;s1;s2;s3;s5;s6;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s33;s34;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-4.2036,-2.6749,0;-5.0118,-3.2638,0;-4.8637,-1.1977,0;-5.0703,-2.1761,0;-5.5339,-.4555,0;-.8653,-.5012,0;-1.732,-.0024,0;-2.5974,-.5036,0;-3.2894,-3.0804,0;-3.9917,-4.6637,0;-4.9059,-4.2582,0;-1.5671,-2.897,0;-3.8693,-1.0918,0;-5.0118,-3.2638,0;-3.9917,-4.6637,0;-3.4613,-2.0048,0;-3.1835,-4.0748,0;-4.9059,-4.2582,0;-4.2036,-2.6749,0;-3.1835,-4.0748,0;-3.2894,-3.0804,0;-2.2227,-3.7978,0;-2.4142,-5.6466,0;.8674,1.5126,0;1.7348,0,0;-5.9832,-2.5841,0;-3.4641,-.0048,0;-2.4812,-2.4915,0;-2.7439,-4.973,0;-1.6898,-3.79,0;-2.596,-1.5036,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.2565,-2.1778,0;-5.4688,-3.0611,0;-6.0228,-.5601,0;-5.38,.0202,0;-.8646,-1.0012,0;-1.7327,.4976,0;-3.1692,-2.5951,0;-2.7906,-3.1146,0;-3.6316,-5.0105,0;-4.2708,-5.0786,0;-5.0261,-4.7435,0;-5.4047,-4.224,0;-1.4468,-2.4117,0;-1.0683,-2.9312,0;-4.1199,-.6591,0;-4.5547,-3.4666,0;-4.0447,-4.1665,0;-3.1669,-2.4089,0;-2.7031,-3.9363,0;-2.3611,-3.3174,0;-2.0842,-4.2783,0;-1.7422,-3.6593,0;-1.9651,-5.4268,0;-2.8633,-5.8664,0;-2.1944,-6.0957,0;-3.0229,-5.3879,0;-1.2857,-3.4955,0;

Duplicates CHEMBL5189458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189458.sdf

Formula	C₂₇H₃₀N₂O₆
MW	478.54
InChIKey	IMFHDRNHKNSENE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.2351
PSA	118.84
MR	125.704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.75349
PM7_Total_Energy_ev	-5863.88799
PM7_Electronic_Energy_ev	-58225.23946
PM7_Dipole_Debye	6.21285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	438.31
PM7_COSMO_Volue_cubic_ang	557.34
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-5.549
PM7_Electronigativity_ev	5.549
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	3.604706274877078
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-pyrimidin-5-ylprop-2-enoate
SMILES	c1c(cncn1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cncnc1
InChI	1/C27H30N2O6/c1-15-17-6-7-18-25-10-4-9-24(2,3)20(25)22(32)27(33,34-13-25)26(18,21(15)31)23(17)35-19(30)8-5-16-11-28-14-29-12-16/h4-5,8,10-12,14,17-18,20,22-23,32-33H,1,6-7,9,13H2,2-3H3
InChI_3D	1S/C27H30N2O6/c1-15-17-6-7-18-25-10-4-9-24(2,3)20(25)22(32)27(33,34-13-25)26(18,21(15)31)23(17)35-19(30)8-5-16-11-28-14-29-12-16/h4-5,8,10-12,14,17-18,20,22-23,32-33H,1,6-7,9,13H2,2-3H3/b8-5+/t17-,18-,20+,22-,23+,25+,26-,27+/m0/s1
AuxInfo	1/0/N:9,26,27,5,10,14,15,11,13,6,1,2,16,3,7,4,17,18,12,19,8,21,20,24,22,23,25,28,29,31,30,33,34,32,35/E:(2,3)(11,12)(28,29)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;;s7;d7;s4;w10;s11;s5;;s14;;s7s14;s15;;s17;s19;s6s16s18s19;s8s18s20;s13s19;s21s23;s24;s24;s1d3;d2s3;d8;d12;s16s25;s21;s25;s12s20;s1;s2;s3;s5;s6;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s33;s34;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-4.2036,-2.6749,0;-5.0118,-3.2638,0;-4.8637,-1.1977,0;-5.0703,-2.1761,0;-5.5339,-.4555,0;-.8653,-.5012,0;-1.732,-.0024,0;-2.5974,-.5036,0;-3.2894,-3.0804,0;-3.9917,-4.6637,0;-4.9059,-4.2582,0;-1.5671,-2.897,0;-3.8693,-1.0918,0;-5.0118,-3.2638,0;-3.9917,-4.6637,0;-3.4613,-2.0048,0;-3.1835,-4.0748,0;-4.9059,-4.2582,0;-4.2036,-2.6749,0;-3.1835,-4.0748,0;-3.2894,-3.0804,0;-2.2227,-3.7978,0;-2.4142,-5.6466,0;.8674,1.5126,0;1.7348,0,0;-5.9832,-2.5841,0;-3.4641,-.0048,0;-2.4812,-2.4915,0;-2.7439,-4.973,0;-1.6898,-3.79,0;-2.596,-1.5036,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.2565,-2.1778,0;-5.4688,-3.0611,0;-6.0228,-.5601,0;-5.38,.0202,0;-.8646,-1.0012,0;-1.7327,.4976,0;-3.1692,-2.5951,0;-2.7906,-3.1146,0;-3.6316,-5.0105,0;-4.2708,-5.0786,0;-5.0261,-4.7435,0;-5.4047,-4.224,0;-1.4468,-2.4117,0;-1.0683,-2.9312,0;-4.1199,-.6591,0;-4.5547,-3.4666,0;-4.0447,-4.1665,0;-3.1669,-2.4089,0;-2.7031,-3.9363,0;-2.3611,-3.3174,0;-2.0842,-4.2783,0;-1.7422,-3.6593,0;-1.9651,-5.4268,0;-2.8633,-5.8664,0;-2.1944,-6.0957,0;-3.0229,-5.3879,0;-1.2857,-3.4955,0;
Duplicates	CHEMBL5189458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189458.sdf