CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187026 (2528905)

Formula C₃₅H₅₈O₉

MW 622.84

InChIKey ISGVJBAMZBJUTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 16

Unbranched_Chain 2

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 2.54

logP 3.6321

PSA 153.75

MR 169.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.78951

PM7_Total_Energy_ev -7741.91798

PM7_Electronic_Energy_ev -94874.34585

PM7_Dipole_Debye 5.70943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 569.25

PM7_COSMO_Volue_cubic_ang 802.6

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 1.7740305544709098

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-butyl]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)CC)C)C)C)O)C

Canonical_SMILES 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)COC(=O)[C@H]([C@]1(O)O[C@@H]([C@@H](C[C@H]1C)C)[C@@H](C(=O)CC)C)C

InChI 1/C35H58O9/c1-8-28(38)21(4)31-19(2)13-20(3)35(42,44-31)22(5)32(40)43-18-24(17-37)25-9-11-33(6)15-26-23(16-36)14-29(39)30(26)34(7,41)12-10-27(25)33/h10,19-26,29-31,36-37,39,41-42H,8-9,11-18H2,1-7H3

InChI_3D 1S/C35H58O9/c1-8-28(38)21(4)31-19(2)13-20(3)35(42,44-31)22(5)32(40)43-18-24(17-37)25-9-11-33(6)15-26-23(16-36)14-29(39)30(26)34(7,41)12-10-27(25)33/h10,19-26,29-31,36-37,39,41-42H,8-9,11-18H2,1-7H3/b27-10-/t19-,20-,21-,22-,23+,24-,25-,26-,29-,30+,31+,33-,34+,35-/m1/s1

AuxInfo 1/0/N:26,22,23,27,28,24,25,29,6,1,7,5,9,10,8,30,31,32,14,15,33,34,16,35,11,12,2,3,17,13,18,4,19,20,21,42,43,36,39,37,40,41,44,38/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;;s6;;;;s2s6;s8;s12;s9;s9;s10s12;s10s13;s14;s2s7s8;s5s13;s15;s14;s15;s19;s20;;;;s3s26;s16;;;s3s18s27;s4s21s28;s11s31s32;d3;d4;s18s21;s17;s20;s21;s30;s31;s4s32;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;s34;s35;s39;s40;s41;s42;s43;/rC:6.8543,-1.0119,0;6.9453,-.0161,0;-2.7659,2.1799,0;2.4108,2.7991,0;7.494,-1.7805,0;6.3451,1.4865,0;7.343,1.5523,0;8.7098,.5326,0;;10.8364,-.874,0;6.0994,.5172,0;9.3495,-.236,0;9.2584,-1.2318,0;-.8675,.4975,0;.8675,.4975,0;10.3248,-.0148,0;10.1774,-1.6261,0;-.8675,1.5027,0;7.7139,.6237,0;8.4899,-1.8716,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;8.0109,-.3312,0;7.8849,-3.5137,0;-1.2363,3.4685,0;-3.5748,1.0198,0;1.8182,4.0831,0;-2.0011,2.8242,0;11.9137,.7185,0;4.1116,.1838,0;3.519,1.4679,0;-2.5903,1.1954,0;1.4725,3.1448,0;4.4573,1.1222,0;-3.7063,2.5201,0;3.1794,3.4389,0;0,2.0104,0;11.607,-2.6355,0;9.3068,-2.4484,0;1.852,1.3271,0;12.8217,1.1376,0;3.7659,-.7545,0;2.5806,1.8136,0;6.3768,-1.1604,0;7.0401,-1.99,0;7.5789,-2.2732,0;6.3645,1.9861,0;5.8503,1.558,0;7.8241,1.6883,0;7.2581,2.0451,0;9.1637,.7421,0;8.6249,1.0254,0;.321,-.3833,0;-.321,-.3833,0;11.176,-1.241,0;11.2369,-.5747,0;5.8784,.0686,0;9.7256,-.5655,0;8.8159,-.9992,0;-1.36,.5838,0;1.36,.5838,0;10.1638,.4586,0;9.9333,-2.0625,0;-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;7.5334,-.4797,0;8.4883,-.1827,0;8.1593,-.8086,0;7.4157,-3.3408,0;8.3541,-3.6865,0;7.712,-3.9828,0;-.9142,3.0861,0;-.854,3.7906,0;-1.5585,3.8509,0;-3.487,.5276,0;-3.6626,1.5121,0;-4.067,.932,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-2.3233,3.2066,0;-1.679,2.4418,0;12.1232,.2645,0;11.7042,1.1725,0;4.5807,.011,0;3.6424,.3567,0;3.6918,1.9371,0;3.3461,.9987,0;-2.5025,.7032,0;1.0033,3.3177,0;4.6301,1.5913,0;11.5614,-3.1335,0;9.2612,-2.9463,0;2.022,.8569,0;13.2301,.8492,0;4.0857,-1.1388,0;

Duplicates CHEMBL5187026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187026.sdf

Formula	C₃₅H₅₈O₉
MW	622.84
InChIKey	ISGVJBAMZBJUTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	16
Unbranched_Chain	2
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	2.54
logP	3.6321
PSA	153.75
MR	169.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.78951
PM7_Total_Energy_ev	-7741.91798
PM7_Electronic_Energy_ev	-94874.34585
PM7_Dipole_Debye	5.70943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	569.25
PM7_COSMO_Volue_cubic_ang	802.6
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	1.7740305544709098
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-butyl]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)CC)C)C)C)O)C
Canonical_SMILES	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)COC(=O)[C@H]([C@]1(O)O[C@@H]([C@@H](C[C@H]1C)C)[C@@H](C(=O)CC)C)C
InChI	1/C35H58O9/c1-8-28(38)21(4)31-19(2)13-20(3)35(42,44-31)22(5)32(40)43-18-24(17-37)25-9-11-33(6)15-26-23(16-36)14-29(39)30(26)34(7,41)12-10-27(25)33/h10,19-26,29-31,36-37,39,41-42H,8-9,11-18H2,1-7H3
InChI_3D	1S/C35H58O9/c1-8-28(38)21(4)31-19(2)13-20(3)35(42,44-31)22(5)32(40)43-18-24(17-37)25-9-11-33(6)15-26-23(16-36)14-29(39)30(26)34(7,41)12-10-27(25)33/h10,19-26,29-31,36-37,39,41-42H,8-9,11-18H2,1-7H3/b27-10-/t19-,20-,21-,22-,23+,24-,25-,26-,29-,30+,31+,33-,34+,35-/m1/s1
AuxInfo	1/0/N:26,22,23,27,28,24,25,29,6,1,7,5,9,10,8,30,31,32,14,15,33,34,16,35,11,12,2,3,17,13,18,4,19,20,21,42,43,36,39,37,40,41,44,38/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;;s6;;;;s2s6;s8;s12;s9;s9;s10s12;s10s13;s14;s2s7s8;s5s13;s15;s14;s15;s19;s20;;;;s3s26;s16;;;s3s18s27;s4s21s28;s11s31s32;d3;d4;s18s21;s17;s20;s21;s30;s31;s4s32;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;s34;s35;s39;s40;s41;s42;s43;/rC:6.8543,-1.0119,0;6.9453,-.0161,0;-2.7659,2.1799,0;2.4108,2.7991,0;7.494,-1.7805,0;6.3451,1.4865,0;7.343,1.5523,0;8.7098,.5326,0;;10.8364,-.874,0;6.0994,.5172,0;9.3495,-.236,0;9.2584,-1.2318,0;-.8675,.4975,0;.8675,.4975,0;10.3248,-.0148,0;10.1774,-1.6261,0;-.8675,1.5027,0;7.7139,.6237,0;8.4899,-1.8716,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;8.0109,-.3312,0;7.8849,-3.5137,0;-1.2363,3.4685,0;-3.5748,1.0198,0;1.8182,4.0831,0;-2.0011,2.8242,0;11.9137,.7185,0;4.1116,.1838,0;3.519,1.4679,0;-2.5903,1.1954,0;1.4725,3.1448,0;4.4573,1.1222,0;-3.7063,2.5201,0;3.1794,3.4389,0;0,2.0104,0;11.607,-2.6355,0;9.3068,-2.4484,0;1.852,1.3271,0;12.8217,1.1376,0;3.7659,-.7545,0;2.5806,1.8136,0;6.3768,-1.1604,0;7.0401,-1.99,0;7.5789,-2.2732,0;6.3645,1.9861,0;5.8503,1.558,0;7.8241,1.6883,0;7.2581,2.0451,0;9.1637,.7421,0;8.6249,1.0254,0;.321,-.3833,0;-.321,-.3833,0;11.176,-1.241,0;11.2369,-.5747,0;5.8784,.0686,0;9.7256,-.5655,0;8.8159,-.9992,0;-1.36,.5838,0;1.36,.5838,0;10.1638,.4586,0;9.9333,-2.0625,0;-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;7.5334,-.4797,0;8.4883,-.1827,0;8.1593,-.8086,0;7.4157,-3.3408,0;8.3541,-3.6865,0;7.712,-3.9828,0;-.9142,3.0861,0;-.854,3.7906,0;-1.5585,3.8509,0;-3.487,.5276,0;-3.6626,1.5121,0;-4.067,.932,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-2.3233,3.2066,0;-1.679,2.4418,0;12.1232,.2645,0;11.7042,1.1725,0;4.5807,.011,0;3.6424,.3567,0;3.6918,1.9371,0;3.3461,.9987,0;-2.5025,.7032,0;1.0033,3.3177,0;4.6301,1.5913,0;11.5614,-3.1335,0;9.2612,-2.9463,0;2.022,.8569,0;13.2301,.8492,0;4.0857,-1.1388,0;
Duplicates	CHEMBL5187026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187026.sdf