CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188363 (2530342)

Formula C₂₈H₃₁NO₇

MW 493.56

InChIKey FRKYPRHZBUUUIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.6818

PSA 103.08

MR 125.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.6979

PM7_Total_Energy_ev -6107.284

PM7_Electronic_Energy_ev -59581.52663

PM7_Dipole_Debye 2.72138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.164

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 458.82

PM7_COSMO_Volue_cubic_ang 578.74

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 10.164

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.8791358595194083

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] 3-(3-pyridyl)propanoate

SMILES c1cc(cnc1)CCC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C

Canonical_SMILES O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)CCc1cccnc1

InChI 1/C28H31NO7/c1-14(2)26-21(35-26)22-28(36-22)25(3)9-8-16-17(13-32-23(16)31)18(25)11-19-27(28,34-19)24(26)33-20(30)7-6-15-5-4-10-29-12-15/h4-5,10,12,14,18-19,21-22,24H,6-9,11,13H2,1-3H3

InChI_3D 1S/C28H31NO7/c1-14(2)26-21(35-26)22-28(36-22)25(3)9-8-16-17(13-32-23(16)31)18(25)11-19-27(28,34-19)24(26)33-20(30)7-6-15-5-4-10-29-12-15/h4-5,10,12,14,18-19,21-22,24H,6-9,11,13H2,1-3H3/t18-,19-,21-,22-,24+,25-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:24,25,23,1,2,26,27,10,12,3,13,4,11,28,5,6,7,14,15,9,17,16,8,18,19,22,20,21,29,31,30,32,36,33,35,34/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;;s6;s7;s10;;s7s13;s13;;s16;;s12s14;s15s18;s16s19s20;s17s18;s19;;;s5;s9s26;s22s24s25;d3s4;d8;d9;s8s11;s15s20;s16s21;s17s22;s9s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;8.852,2.1683,0;7.8669,1.9961,0;8.9926,3.1584,0;4.1124,-1.3822,0;9.4937,1.4014,0;7.3987,2.8797,0;9.1503,.4622,0;6.5385,.8847,0;7.5235,1.0569,0;6.1951,-.0545,0;8.4635,-1.4162,0;8.1201,-2.3554,0;6.4934,-1.7607,0;8.1652,.2899,0;6.8368,-.8215,0;7.8218,-.6492,0;7.1351,-2.5276,0;8.5086,1.2291,0;5.1512,-2.8836,0;6.4345,-4.4175,0;2.3818,-.3797,0;3.2471,-.881,0;5.7929,-3.6506,0;0,2.0104,0;9.8762,3.6266,0;4.1109,-2.3822,0;8.0944,3.5981,0;5.8517,-.9937,0;8.8069,-.477,0;7.7767,-3.2946,0;4.9791,-.8835,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9263,1.1507,0;9.8156,1.7839,0;7.0779,3.2632,0;6.9838,2.6008,0;9.1496,-.0378,0;9.6426,.3746,0;6.5392,1.3847,0;6.0462,.9722,0;7.3519,.5873,0;5.7255,.1172,0;8.9331,-1.5879,0;8.5897,-2.5271,0;6.1714,-2.1432,0;8.9782,1.0575,0;8.039,1.4008,0;8.6803,1.6987,0;5.5347,-2.5628,0;4.7677,-3.2044,0;4.8303,-2.5001,0;6.051,-4.7384,0;6.818,-4.0967,0;6.7554,-4.801,0;2.1311,-.8123,0;2.6324,.053,0;2.9964,-1.3136,0;3.4977,-.4483,0;5.4094,-3.9714,0;

Duplicates CHEMBL5188363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188363.sdf

Formula	C₂₈H₃₁NO₇
MW	493.56
InChIKey	FRKYPRHZBUUUIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.6818
PSA	103.08
MR	125.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.6979
PM7_Total_Energy_ev	-6107.284
PM7_Electronic_Energy_ev	-59581.52663
PM7_Dipole_Debye	2.72138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.164
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	458.82
PM7_COSMO_Volue_cubic_ang	578.74
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	10.164
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.8791358595194083
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] 3-(3-pyridyl)propanoate
SMILES	c1cc(cnc1)CCC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C
Canonical_SMILES	O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)CCc1cccnc1
InChI	1/C28H31NO7/c1-14(2)26-21(35-26)22-28(36-22)25(3)9-8-16-17(13-32-23(16)31)18(25)11-19-27(28,34-19)24(26)33-20(30)7-6-15-5-4-10-29-12-15/h4-5,10,12,14,18-19,21-22,24H,6-9,11,13H2,1-3H3
InChI_3D	1S/C28H31NO7/c1-14(2)26-21(35-26)22-28(36-22)25(3)9-8-16-17(13-32-23(16)31)18(25)11-19-27(28,34-19)24(26)33-20(30)7-6-15-5-4-10-29-12-15/h4-5,10,12,14,18-19,21-22,24H,6-9,11,13H2,1-3H3/t18-,19-,21-,22-,24+,25-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:24,25,23,1,2,26,27,10,12,3,13,4,11,28,5,6,7,14,15,9,17,16,8,18,19,22,20,21,29,31,30,32,36,33,35,34/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;;s6;s7;s10;;s7s13;s13;;s16;;s12s14;s15s18;s16s19s20;s17s18;s19;;;s5;s9s26;s22s24s25;d3s4;d8;d9;s8s11;s15s20;s16s21;s17s22;s9s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;8.852,2.1683,0;7.8669,1.9961,0;8.9926,3.1584,0;4.1124,-1.3822,0;9.4937,1.4014,0;7.3987,2.8797,0;9.1503,.4622,0;6.5385,.8847,0;7.5235,1.0569,0;6.1951,-.0545,0;8.4635,-1.4162,0;8.1201,-2.3554,0;6.4934,-1.7607,0;8.1652,.2899,0;6.8368,-.8215,0;7.8218,-.6492,0;7.1351,-2.5276,0;8.5086,1.2291,0;5.1512,-2.8836,0;6.4345,-4.4175,0;2.3818,-.3797,0;3.2471,-.881,0;5.7929,-3.6506,0;0,2.0104,0;9.8762,3.6266,0;4.1109,-2.3822,0;8.0944,3.5981,0;5.8517,-.9937,0;8.8069,-.477,0;7.7767,-3.2946,0;4.9791,-.8835,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9263,1.1507,0;9.8156,1.7839,0;7.0779,3.2632,0;6.9838,2.6008,0;9.1496,-.0378,0;9.6426,.3746,0;6.5392,1.3847,0;6.0462,.9722,0;7.3519,.5873,0;5.7255,.1172,0;8.9331,-1.5879,0;8.5897,-2.5271,0;6.1714,-2.1432,0;8.9782,1.0575,0;8.039,1.4008,0;8.6803,1.6987,0;5.5347,-2.5628,0;4.7677,-3.2044,0;4.8303,-2.5001,0;6.051,-4.7384,0;6.818,-4.0967,0;6.7554,-4.801,0;2.1311,-.8123,0;2.6324,.053,0;2.9964,-1.3136,0;3.4977,-.4483,0;5.4094,-3.9714,0;
Duplicates	CHEMBL5188363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188363.sdf