CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186863 (2528736)

Formula C₃₀H₄₇NO₈

MW 549.7

InChIKey YDDGOVRUVVWGJP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

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 2.64

logP 3.5244

PSA 126.85

MR 148.501

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.42741

PM7_Total_Energy_ev -6867.60691

PM7_Electronic_Energy_ev -67628.95183

PM7_Dipole_Debye 5.86333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 577.41

PM7_COSMO_Volue_cubic_ang 721.45

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.398923178807947

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-hydroxy-2-methyl-propyl)-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)CC(C)(C)O)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@H](/C=CC(=O)N[C@@H]1C[C@H](C)[C@@H](O[C@@H]1C)C/C=C(/C=C/[C@H]1O[C@H](CC(O)(C)C)C[C@]2([C@@H]1O)CO2)C)C

InChI 1/C30H47NO8/c1-18(9-12-26-28(34)30(17-36-30)16-23(39-26)15-29(6,7)35)8-11-25-19(2)14-24(21(4)38-25)31-27(33)13-10-20(3)37-22(5)32/h8-10,12-13,19-21,23-26,28,34-35H,11,14-17H2,1-7H3,(H,31,33)/f/h31H

InChI_3D 1S/C30H47NO8/c1-18(9-12-26-28(34)30(17-36-30)16-23(39-26)15-29(6,7)35)8-11-25-19(2)14-24(21(4)38-25)31-27(33)13-10-20(3)37-22(5)32/h8-10,12-13,19-21,23-26,28,34-35H,11,14-17H2,1-7H3,(H,31,33)/b12-9+,13-10-,18-8+/t19-,20-,21+,23+,24+,25-,26+,28+,30+/m0/s1

AuxInfo 1/1/N:20,22,24,23,21,25,26,5,1,4,27,3,2,9,28,10,11,6,13,29,18,8,16,14,17,12,7,15,30,19,31,33,32,37,38,34,39,36,35/E:(6,7)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s9;s9;s12;s10;s13;s14;s10s11s15;s6;s8;s13;s18;;;;s5s17;s16;s4s24;s25s26s28;s7s14;d7;d8;s11s19;s12s16;s17s18;s15;s30;s8s29;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;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s37;s38;/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;-1.0295,2.4974,0;-2.3121,1.9015,0;-1.4827,-4.521,0;-.4336,1.2149,0;-10.0648,-4.6465,0;-1.3729,1.5582,0;-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;-1.7162,.619,0;-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;-.5599,2.3258,0;-.8579,2.967,0;-1.4992,2.6691,0;-2.1404,2.3711,0;-2.4837,1.4319,0;-2.7817,2.0732,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-.262,1.6845,0;-.6053,.7453,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;-2.2087,.5328,0;

Duplicates CHEMBL5186863

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186863.sdf

Formula	C₃₀H₄₇NO₈
MW	549.7
InChIKey	YDDGOVRUVVWGJP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
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	2.64
logP	3.5244
PSA	126.85
MR	148.501
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.42741
PM7_Total_Energy_ev	-6867.60691
PM7_Electronic_Energy_ev	-67628.95183
PM7_Dipole_Debye	5.86333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	577.41
PM7_COSMO_Volue_cubic_ang	721.45
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.398923178807947
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-hydroxy-2-methyl-propyl)-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)CC(C)(C)O)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@H](/C=CC(=O)N[C@@H]1C[C@H](C)[C@@H](O[C@@H]1C)C/C=C(/C=C/[C@H]1O[C@H](CC(O)(C)C)C[C@]2([C@@H]1O)CO2)C)C
InChI	1/C30H47NO8/c1-18(9-12-26-28(34)30(17-36-30)16-23(39-26)15-29(6,7)35)8-11-25-19(2)14-24(21(4)38-25)31-27(33)13-10-20(3)37-22(5)32/h8-10,12-13,19-21,23-26,28,34-35H,11,14-17H2,1-7H3,(H,31,33)/f/h31H
InChI_3D	1S/C30H47NO8/c1-18(9-12-26-28(34)30(17-36-30)16-23(39-26)15-29(6,7)35)8-11-25-19(2)14-24(21(4)38-25)31-27(33)13-10-20(3)37-22(5)32/h8-10,12-13,19-21,23-26,28,34-35H,11,14-17H2,1-7H3,(H,31,33)/b12-9+,13-10-,18-8+/t19-,20-,21+,23+,24+,25-,26+,28+,30+/m0/s1
AuxInfo	1/1/N:20,22,24,23,21,25,26,5,1,4,27,3,2,9,28,10,11,6,13,29,18,8,16,14,17,12,7,15,30,19,31,33,32,37,38,34,39,36,35/E:(6,7)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s9;s9;s12;s10;s13;s14;s10s11s15;s6;s8;s13;s18;;;;s5s17;s16;s4s24;s25s26s28;s7s14;d7;d8;s11s19;s12s16;s17s18;s15;s30;s8s29;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;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s37;s38;/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;-1.0295,2.4974,0;-2.3121,1.9015,0;-1.4827,-4.521,0;-.4336,1.2149,0;-10.0648,-4.6465,0;-1.3729,1.5582,0;-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;-1.7162,.619,0;-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;-.5599,2.3258,0;-.8579,2.967,0;-1.4992,2.6691,0;-2.1404,2.3711,0;-2.4837,1.4319,0;-2.7817,2.0732,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-.262,1.6845,0;-.6053,.7453,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;-2.2087,.5328,0;
Duplicates	CHEMBL5186863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186863.sdf