CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192239 (2534614)

Formula C₂₈H₄₃NO₈

MW 521.65

InChIKey HRGJGQOKVJIBSP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.71

logP 2.7458

PSA 126.85

MR 138.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.18889

PM7_Total_Energy_ev -6567.33125

PM7_Electronic_Energy_ev -61748.34215

PM7_Dipole_Debye 5.1057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 552.11

PM7_COSMO_Volue_cubic_ang 674.03

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.536256240335763

OPENEYE_Name [(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{R})-4-hydroxy-7-(2-hydroxyethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate

SMILES C(=CC1C(C2(CC(O1)CCO)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C

Canonical_SMILES OCC[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C)[C@H]([C@@]2(C1)CO2)O

InChI 1/C28H43NO8/c1-17(7-10-25-27(33)28(16-34-28)15-22(37-25)12-13-30)6-9-24-18(2)14-23(20(4)36-24)29-26(32)11-8-19(3)35-21(5)31/h6-8,10-11,18-20,22-25,27,30,33H,9,12-16H2,1-5H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H43NO8/c1-17(7-10-25-27(33)28(16-34-28)15-22(37-25)12-13-30)6-9-24-18(2)14-23(20(4)36-24)29-26(32)11-8-19(3)35-21(5)31/h6-8,10-11,18-20,22-25,27,30,33H,9,12-16H2,1-5H3,(H,29,32)/b10-7+,11-8-,17-6+/t18-,19-,20+,22+,23+,24-,25+,27+,28+/m0/s1

AuxInfo 1/1/N:20,22,24,23,21,5,1,4,25,3,2,26,27,9,10,11,6,13,28,18,8,16,14,17,12,7,15,19,29,36,31,30,35,32,37,34,33/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s9;s9;s12;s10;s13;s14;s10s11s15;s6;s8;s13;s18;;s5s17;s16;s26;s4s24;s7s14;d7;d8;s11s19;s12s16;s17s18;s15;s27;s8s28;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s35;s36;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-11.3865,-5.7659,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;2.0112,0,0;1.1627,-4.558,0;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-1.4827,-4.521,0;-1.138,1.4724,0;-2.0773,1.8157,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-3.0165,2.159,0;-10.4025,-5.5878,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-1.3097,1.0028,0;-.9664,1.942,0;-2.2489,1.3461,0;-1.9056,2.2853,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;-3.4,1.8381,0;

Duplicates CHEMBL5192239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192239.sdf

Formula	C₂₈H₄₃NO₈
MW	521.65
InChIKey	HRGJGQOKVJIBSP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.71
logP	2.7458
PSA	126.85
MR	138.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.18889
PM7_Total_Energy_ev	-6567.33125
PM7_Electronic_Energy_ev	-61748.34215
PM7_Dipole_Debye	5.1057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	552.11
PM7_COSMO_Volue_cubic_ang	674.03
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.536256240335763
OPENEYE_Name	[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{R})-4-hydroxy-7-(2-hydroxyethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate
SMILES	C(=CC1C(C2(CC(O1)CCO)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C
Canonical_SMILES	OCC[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C)[C@H]([C@@]2(C1)CO2)O
InChI	1/C28H43NO8/c1-17(7-10-25-27(33)28(16-34-28)15-22(37-25)12-13-30)6-9-24-18(2)14-23(20(4)36-24)29-26(32)11-8-19(3)35-21(5)31/h6-8,10-11,18-20,22-25,27,30,33H,9,12-16H2,1-5H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H43NO8/c1-17(7-10-25-27(33)28(16-34-28)15-22(37-25)12-13-30)6-9-24-18(2)14-23(20(4)36-24)29-26(32)11-8-19(3)35-21(5)31/h6-8,10-11,18-20,22-25,27,30,33H,9,12-16H2,1-5H3,(H,29,32)/b10-7+,11-8-,17-6+/t18-,19-,20+,22+,23+,24-,25+,27+,28+/m0/s1
AuxInfo	1/1/N:20,22,24,23,21,5,1,4,25,3,2,26,27,9,10,11,6,13,28,18,8,16,14,17,12,7,15,19,29,36,31,30,35,32,37,34,33/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s9;s9;s12;s10;s13;s14;s10s11s15;s6;s8;s13;s18;;s5s17;s16;s26;s4s24;s7s14;d7;d8;s11s19;s12s16;s17s18;s15;s27;s8s28;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s35;s36;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-11.3865,-5.7659,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;2.0112,0,0;1.1627,-4.558,0;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-1.4827,-4.521,0;-1.138,1.4724,0;-2.0773,1.8157,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-3.0165,2.159,0;-10.4025,-5.5878,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-1.3097,1.0028,0;-.9664,1.942,0;-2.2489,1.3461,0;-1.9056,2.2853,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;-3.4,1.8381,0;
Duplicates	CHEMBL5192239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192239.sdf