CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199862 (2542860)

Formula C₃₆H₆₀O₉

MW 636.86

InChIKey NPSOXCKRBLCHIK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.03

logP 4.0222

PSA 153.75

MR 174.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.78326

PM7_Total_Energy_ev -7891.8833

PM7_Electronic_Energy_ev -98511.7497

PM7_Dipole_Debye 5.74869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 583.08

PM7_COSMO_Volue_cubic_ang 827.77

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 10.235

PM7_Global_Hardness_ev 5.1175

PM7_Global_Softness_ev 0.19540791402051783

PM7_Chemical_Potential_ev -4.2695

PM7_Electronigativity_ev 4.2695

PM7_Back_Donation_Energy_ev -1.279375

PM7_Electrophilicity_ev 1.7810093063019052

OPENEYE_Name [(2~{R})-2-[(1~{R},3~{R},6~{R},7~{Z},10~{S},11~{S},12~{R},14~{R})-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.0^{3,7}]tetradec-7-enyl]-3-hydroxy-propyl] (2~{S})-2-[(2~{R},3~{R},5~{R},6~{S})-2-hydroxy-3,5-dimethyl-6-[(1~{S})-1-methyl-2-oxo-pentyl]tetrahydropyran-2-yl]propanoate

SMILES C1=C2C(CCC2(CC3C(C(CC3CO)O)C(C1)(C)O)C)C(CO)COC(=O)C(C4(C(CC(C(O4)C(C(=O)CCC)C)C)C)O)C

Canonical_SMILES CCCC(=O)[C@H]([C@H]1O[C@](O)([C@@H](C[C@H]1C)C)[C@@H](C(=O)OC[C@H]([C@H]1CC[C@]2(C1=CC[C@](C)(O)[C@H]1[C@H](C2)[C@H](CO)C[C@H]1O)C)CO)C)C

InChI 1/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3

InChI_3D 1S/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3/b28-11-/t20-,21-,22-,23-,24+,25-,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1

AuxInfo 1/0/N:26,22,23,27,28,24,25,31,29,6,1,7,5,9,10,8,30,32,33,14,15,34,35,16,36,11,12,2,3,17,13,18,4,19,20,21,43,44,37,40,38,41,42,45,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;;s6;;;;s2s6;s8;s12;s9;s9;s10s12;s10s13;s14;s2s7s8;s5s13;s15;s14;s15;s19;s20;;;;s3;s16;s26s29;;;s3s18s27;s4s21s28;s11s32s33;d3;d4;s18s21;s17;s20;s21;s30;s32;s4s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s40;s41;s42;s43;s44;/rC:.6218,7.5644,0;-.374,7.6555,0;-3.5748,1.0198,0;.5342,3.4905,0;1.3904,8.2042,0;-1.8766,7.0553,0;-1.9425,8.0531,0;-.9227,9.4199,0;;.4839,11.5466,0;-.9073,6.8095,0;-.1542,10.0597,0;.8417,9.9686,0;-.8675,.4975,0;.8675,.4975,0;-.3753,11.0349,0;1.236,10.8875,0;-.8675,1.5027,0;-1.0138,8.424,0;1.4814,9.2,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;-.0589,8.721,0;3.1235,8.595,0;-5.7957,.7598,0;-2.7659,2.1799,0;1.8182,4.0831,0;-3.9149,.0795,0;-1.1086,12.6238,0;-4.8553,.4196,0;-2.4506,5.5131,0;-.574,4.8217,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.5123,5.1674,0;-4.2191,1.7846,0;-.2344,2.8507,0;0,2.0104,0;2.2454,12.3171,0;2.0582,10.0169,0;2.5903,1.1954,0;-1.5277,13.5318,0;-3.389,5.8588,0;.3644,4.476,0;.7703,7.087,0;1.5999,7.7502,0;1.8831,8.2891,0;-2.3763,7.0747,0;-1.9482,6.5604,0;-2.0784,8.5343,0;-2.4352,7.9682,0;-1.1323,9.8739,0;-1.4155,9.335,0;.321,-.3833,0;-.321,-.3833,0;.8509,11.8861,0;.1846,11.9471,0;-.4588,6.5886,0;.1753,10.4357,0;.6091,9.526,0;-1.36,.5838,0;1.36,.5838,0;-.8487,10.874,0;1.6724,10.6434,0;-1.0404,1.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;.0896,8.2435,0;-.2074,9.1984,0;.4185,8.8695,0;2.9507,8.1258,0;3.2964,9.0642,0;3.5927,8.4222,0;-5.6256,1.23,0;-5.9658,.2896,0;-6.2659,.9299,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-3.4448,-.0906,0;-4.085,-.3907,0;-.6546,12.8334,0;-1.5626,12.4143,0;-5.0254,-.0505,0;-4.6852,.8898,0;-2.6235,5.044,0;-2.2778,5.9823,0;-.7468,4.3525,0;-.4011,5.2909,0;-2.5025,.7032,0;1.9417,2.9719,0;-1.6852,4.6983,0;2.7433,12.2716,0;2.5562,9.9714,0;2.9125,1.5778,0;-1.2393,13.9402,0;-3.7733,5.539,0;

Duplicates CHEMBL5199862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.sdf

Formula	C₃₆H₆₀O₉
MW	636.86
InChIKey	NPSOXCKRBLCHIK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.03
logP	4.0222
PSA	153.75
MR	174.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.78326
PM7_Total_Energy_ev	-7891.8833
PM7_Electronic_Energy_ev	-98511.7497
PM7_Dipole_Debye	5.74869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	583.08
PM7_COSMO_Volue_cubic_ang	827.77
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	10.235
PM7_Global_Hardness_ev	5.1175
PM7_Global_Softness_ev	0.19540791402051783
PM7_Chemical_Potential_ev	-4.2695
PM7_Electronigativity_ev	4.2695
PM7_Back_Donation_Energy_ev	-1.279375
PM7_Electrophilicity_ev	1.7810093063019052
OPENEYE_Name	[(2~{R})-2-[(1~{R},3~{R},6~{R},7~{Z},10~{S},11~{S},12~{R},14~{R})-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.0^{3,7}]tetradec-7-enyl]-3-hydroxy-propyl] (2~{S})-2-[(2~{R},3~{R},5~{R},6~{S})-2-hydroxy-3,5-dimethyl-6-[(1~{S})-1-methyl-2-oxo-pentyl]tetrahydropyran-2-yl]propanoate
SMILES	C1=C2C(CCC2(CC3C(C(CC3CO)O)C(C1)(C)O)C)C(CO)COC(=O)C(C4(C(CC(C(O4)C(C(=O)CCC)C)C)C)O)C
Canonical_SMILES	CCCC(=O)[C@H]([C@H]1O[C@](O)([C@@H](C[C@H]1C)C)[C@@H](C(=O)OC[C@H]([C@H]1CC[C@]2(C1=CC[C@](C)(O)[C@H]1[C@H](C2)[C@H](CO)C[C@H]1O)C)CO)C)C
InChI	1/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3
InChI_3D	1S/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3/b28-11-/t20-,21-,22-,23-,24+,25-,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1
AuxInfo	1/0/N:26,22,23,27,28,24,25,31,29,6,1,7,5,9,10,8,30,32,33,14,15,34,35,16,36,11,12,2,3,17,13,18,4,19,20,21,43,44,37,40,38,41,42,45,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;;s6;;;;s2s6;s8;s12;s9;s9;s10s12;s10s13;s14;s2s7s8;s5s13;s15;s14;s15;s19;s20;;;;s3;s16;s26s29;;;s3s18s27;s4s21s28;s11s32s33;d3;d4;s18s21;s17;s20;s21;s30;s32;s4s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s40;s41;s42;s43;s44;/rC:.6218,7.5644,0;-.374,7.6555,0;-3.5748,1.0198,0;.5342,3.4905,0;1.3904,8.2042,0;-1.8766,7.0553,0;-1.9425,8.0531,0;-.9227,9.4199,0;;.4839,11.5466,0;-.9073,6.8095,0;-.1542,10.0597,0;.8417,9.9686,0;-.8675,.4975,0;.8675,.4975,0;-.3753,11.0349,0;1.236,10.8875,0;-.8675,1.5027,0;-1.0138,8.424,0;1.4814,9.2,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;-.0589,8.721,0;3.1235,8.595,0;-5.7957,.7598,0;-2.7659,2.1799,0;1.8182,4.0831,0;-3.9149,.0795,0;-1.1086,12.6238,0;-4.8553,.4196,0;-2.4506,5.5131,0;-.574,4.8217,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.5123,5.1674,0;-4.2191,1.7846,0;-.2344,2.8507,0;0,2.0104,0;2.2454,12.3171,0;2.0582,10.0169,0;2.5903,1.1954,0;-1.5277,13.5318,0;-3.389,5.8588,0;.3644,4.476,0;.7703,7.087,0;1.5999,7.7502,0;1.8831,8.2891,0;-2.3763,7.0747,0;-1.9482,6.5604,0;-2.0784,8.5343,0;-2.4352,7.9682,0;-1.1323,9.8739,0;-1.4155,9.335,0;.321,-.3833,0;-.321,-.3833,0;.8509,11.8861,0;.1846,11.9471,0;-.4588,6.5886,0;.1753,10.4357,0;.6091,9.526,0;-1.36,.5838,0;1.36,.5838,0;-.8487,10.874,0;1.6724,10.6434,0;-1.0404,1.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;.0896,8.2435,0;-.2074,9.1984,0;.4185,8.8695,0;2.9507,8.1258,0;3.2964,9.0642,0;3.5927,8.4222,0;-5.6256,1.23,0;-5.9658,.2896,0;-6.2659,.9299,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-3.4448,-.0906,0;-4.085,-.3907,0;-.6546,12.8334,0;-1.5626,12.4143,0;-5.0254,-.0505,0;-4.6852,.8898,0;-2.6235,5.044,0;-2.2778,5.9823,0;-.7468,4.3525,0;-.4011,5.2909,0;-2.5025,.7032,0;1.9417,2.9719,0;-1.6852,4.6983,0;2.7433,12.2716,0;2.5562,9.9714,0;2.9125,1.5778,0;-1.2393,13.9402,0;-3.7733,5.539,0;
Duplicates	CHEMBL5199862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.sdf