CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3902 (1551)

Formula C₃₃H₅₄O₁₁

MW 626.78

InChIKey ZLOOJZZIGCIITD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.57

logP 1.4769

PSA 159.83

MR 161.362

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.52004

PM7_Total_Energy_ev -8028.06308

PM7_Electronic_Energy_ev -96722.97749

PM7_Dipole_Debye 5.56881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev 1.186

PM7_COSMO_Area_square_ang 550.25

PM7_COSMO_Volue_cubic_ang 803.91

PM7_Electron_Affinity_ev -1.186

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 10.058

PM7_Global_Hardness_ev 5.029

PM7_Global_Softness_ev 0.19884668920262477

PM7_Chemical_Potential_ev -3.843

PM7_Electronigativity_ev 3.843

PM7_Back_Donation_Energy_ev -1.25725

PM7_Electrophilicity_ev 1.4683484788228276

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[[(1~{E},3~{R},8~{R},9~{R},10~{R},11~{S},14~{R})-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-5-[(1~{R})-2-hydroxy-1-methyl-1-[(2~{S})-oxiran-2-yl]ethoxy]-6-(methoxymethyl)tetrahydropyran-3,4-diol

SMILES C1=C2C(CCC2(COC)O)C(C(C(C3=C(CCC31C)C(C)C)OC4C(C(C(C(O4)COC)OC(C5CO5)(C)CO)O)O)O)C

Canonical_SMILES COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](C3=C[C@@]3(C2=C(CC3)C(C)C)C)(O)COC)[C@@H]([C@H]([C@@H]1O[C@@]([C@@H]1CO1)(CO)C)O)O

InChI 1/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3

InChI_3D 1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/b21-12+/t18-,20+,22-,23+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1

AuxInfo 1/0/N:24,25,22,23,26,27,28,5,7,6,8,1,29,9,31,30,32,12,4,10,2,18,17,3,13,14,16,15,11,19,20,33,21,40,36,37,38,39,43,44,34,35,41,42/E:(1,2)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s4;s5;;s7;;s2s7;s3;s10;s11s12;;s14;s14;s9;s15;s16;s1s3s6;s2s8;s12;s20;;;;;;s18;s21;;s4s24s25;s17s26s31;s9s17;s18s19;s13;s14;s16;s21;s31;s11s19;s15s33;s27s29;s28s30;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;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;s36;s37;s38;s39;s40;/rC:3.2107,6.0553,0;4.0276,5.4785,0;1.6484,5.0686,0;.6933,5.3647,0;.6798,6.3647,0;1.6266,6.6865,0;5.1871,4.3499,0;5.629,5.247,0;-2.3972,-4.7341,0;4.1974,4.493,0;1.8182,4.0831,0;3.6206,3.6761,0;2.6351,3.5063,0;;-.8675,.4975,0;.8675,.4975,0;-2.3984,-3.7341,0;-.8675,1.5027,0;.8675,1.5027,0;2.2252,5.8855,0;4.9124,5.9445,0;4.5589,3.3304,0;2.7592,5.04,0;-1.3071,5.1181,0;-1.5094,3.7184,0;-.8627,-2.4287,0;-4.5592,.8443,0;2.8277,9.0616,0;-2.5903,1.1954,0;3.9395,7.3991,0;-2.7434,-1.7483,0;-.7085,4.3171,0;-1.8031,-2.0885,0;-1.5296,-4.233,0;0,2.0104,0;3.3684,1.9174,0;1.1236,-1.3417,0;1.8525,.6702,0;6.2574,7.0641,0;-3.6838,-1.4081,0;1.2132,2.441,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;3.3836,8.2304,0;3.3209,6.543,0;.1833,6.3057,0;.5692,6.8523,0;1.417,7.1405,0;2.0562,6.9423,0;5.6563,4.1771,0;5.0642,3.8653,0;5.9384,5.6398,0;6.052,4.9804,0;-2.8895,-4.8213,0;-2.226,-5.2038,0;4.5461,4.8513,0;1.3203,4.1287,0;3.5751,3.1782,0;2.2508,3.1865,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-2.8909,-3.648,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.7318,3.7996,0;4.3861,2.8612,0;5.0281,3.1575,0;3.182,5.307,0;2.3365,4.773,0;3.0262,4.6173,0;-1.7076,4.8187,0;-.9066,5.4174,0;-1.6065,5.5186,0;-1.2101,3.3179,0;-1.8088,4.1189,0;-1.9099,3.4191,0;-1.0328,-2.8988,0;-.6926,-1.9585,0;-.3925,-2.5988,0;-4.4714,.352,0;-4.647,1.3365,0;-5.0515,.7565,0;3.2433,9.3396,0;2.412,8.7836,0;2.5497,9.4772,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.3551,7.6771,0;3.5239,7.1212,0;-2.9135,-2.2184,0;-2.5733,-1.2781,0;-.4091,3.9166,0;3.08,1.509,0;.9521,-1.8113,0;2.1735,.2869,0;6.1725,7.5568,0;-4.0662,-1.7302,0;

Duplicates ChEBI3902

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3902.sdf

Formula	C₃₃H₅₄O₁₁
MW	626.78
InChIKey	ZLOOJZZIGCIITD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.57
logP	1.4769
PSA	159.83
MR	161.362
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.52004
PM7_Total_Energy_ev	-8028.06308
PM7_Electronic_Energy_ev	-96722.97749
PM7_Dipole_Debye	5.56881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	1.186
PM7_COSMO_Area_square_ang	550.25
PM7_COSMO_Volue_cubic_ang	803.91
PM7_Electron_Affinity_ev	-1.186
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	10.058
PM7_Global_Hardness_ev	5.029
PM7_Global_Softness_ev	0.19884668920262477
PM7_Chemical_Potential_ev	-3.843
PM7_Electronigativity_ev	3.843
PM7_Back_Donation_Energy_ev	-1.25725
PM7_Electrophilicity_ev	1.4683484788228276
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[[(1~{E},3~{R},8~{R},9~{R},10~{R},11~{S},14~{R})-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-5-[(1~{R})-2-hydroxy-1-methyl-1-[(2~{S})-oxiran-2-yl]ethoxy]-6-(methoxymethyl)tetrahydropyran-3,4-diol
SMILES	C1=C2C(CCC2(COC)O)C(C(C(C3=C(CCC31C)C(C)C)OC4C(C(C(C(O4)COC)OC(C5CO5)(C)CO)O)O)O)C
Canonical_SMILES	COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](C3=C[C@@]3(C2=C(CC3)C(C)C)C)(O)COC)[C@@H]([C@H]([C@@H]1O[C@@]([C@@H]1CO1)(CO)C)O)O
InChI	1/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3
InChI_3D	1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/b21-12+/t18-,20+,22-,23+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
AuxInfo	1/0/N:24,25,22,23,26,27,28,5,7,6,8,1,29,9,31,30,32,12,4,10,2,18,17,3,13,14,16,15,11,19,20,33,21,40,36,37,38,39,43,44,34,35,41,42/E:(1,2)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s4;s5;;s7;;s2s7;s3;s10;s11s12;;s14;s14;s9;s15;s16;s1s3s6;s2s8;s12;s20;;;;;;s18;s21;;s4s24s25;s17s26s31;s9s17;s18s19;s13;s14;s16;s21;s31;s11s19;s15s33;s27s29;s28s30;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;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;s36;s37;s38;s39;s40;/rC:3.2107,6.0553,0;4.0276,5.4785,0;1.6484,5.0686,0;.6933,5.3647,0;.6798,6.3647,0;1.6266,6.6865,0;5.1871,4.3499,0;5.629,5.247,0;-2.3972,-4.7341,0;4.1974,4.493,0;1.8182,4.0831,0;3.6206,3.6761,0;2.6351,3.5063,0;;-.8675,.4975,0;.8675,.4975,0;-2.3984,-3.7341,0;-.8675,1.5027,0;.8675,1.5027,0;2.2252,5.8855,0;4.9124,5.9445,0;4.5589,3.3304,0;2.7592,5.04,0;-1.3071,5.1181,0;-1.5094,3.7184,0;-.8627,-2.4287,0;-4.5592,.8443,0;2.8277,9.0616,0;-2.5903,1.1954,0;3.9395,7.3991,0;-2.7434,-1.7483,0;-.7085,4.3171,0;-1.8031,-2.0885,0;-1.5296,-4.233,0;0,2.0104,0;3.3684,1.9174,0;1.1236,-1.3417,0;1.8525,.6702,0;6.2574,7.0641,0;-3.6838,-1.4081,0;1.2132,2.441,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;3.3836,8.2304,0;3.3209,6.543,0;.1833,6.3057,0;.5692,6.8523,0;1.417,7.1405,0;2.0562,6.9423,0;5.6563,4.1771,0;5.0642,3.8653,0;5.9384,5.6398,0;6.052,4.9804,0;-2.8895,-4.8213,0;-2.226,-5.2038,0;4.5461,4.8513,0;1.3203,4.1287,0;3.5751,3.1782,0;2.2508,3.1865,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-2.8909,-3.648,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.7318,3.7996,0;4.3861,2.8612,0;5.0281,3.1575,0;3.182,5.307,0;2.3365,4.773,0;3.0262,4.6173,0;-1.7076,4.8187,0;-.9066,5.4174,0;-1.6065,5.5186,0;-1.2101,3.3179,0;-1.8088,4.1189,0;-1.9099,3.4191,0;-1.0328,-2.8988,0;-.6926,-1.9585,0;-.3925,-2.5988,0;-4.4714,.352,0;-4.647,1.3365,0;-5.0515,.7565,0;3.2433,9.3396,0;2.412,8.7836,0;2.5497,9.4772,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.3551,7.6771,0;3.5239,7.1212,0;-2.9135,-2.2184,0;-2.5733,-1.2781,0;-.4091,3.9166,0;3.08,1.509,0;.9521,-1.8113,0;2.1735,.2869,0;6.1725,7.5568,0;-4.0662,-1.7302,0;
Duplicates	ChEBI3902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3902.sdf