CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15575 (4984)

Formula C₃₃H₅₂O₉

MW 592.77

InChIKey QJEQHVALLZCTGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.77

logP 2.653

PSA 138.07

MR 155.178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.24015

PM7_Total_Energy_ev -7414.2425

PM7_Electronic_Energy_ev -80062.10288

PM7_Dipole_Debye 2.13428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev 1.139

PM7_COSMO_Area_square_ang 564.03

PM7_COSMO_Volue_cubic_ang 734.43

PM7_Electron_Affinity_ev -1.139

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 10.433

PM7_Global_Hardness_ev 5.2165

PM7_Global_Softness_ev 0.19169941531678328

PM7_Chemical_Potential_ev -4.0775

PM7_Electronigativity_ev 4.0775

PM7_Back_Donation_Energy_ev -1.304125

PM7_Electrophilicity_ev 1.5935978385890923

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{S},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5'-(hydroxymethyl)-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydrofuran]-16-yl]oxy-tetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(O6)(C)CO)C)C)C)OC7C(C(C(C(O7)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3

InChI_3D 1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1

AuxInfo 1/0/N:28,31,29,30,1,3,6,5,7,8,10,9,4,11,32,33,16,2,18,12,13,14,17,22,15,20,19,21,23,27,24,25,26,40,41,38,37,39,42,35,34,36/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s9;;s3;s5s12;s11s12;;s15;s11s15;s4s6;;s19;s19;s20;s21;s2s7s13;s8s14s15;s9s16;s10;s16;s24;s25;s27;s22;s27;s17s26;s22s23;s26s27;s19;s20;s21;s32;s33;s18s23;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s37;s38;s39;s40;s41;/rC:2.4348,5.876,0;2.4308,4.876,0;3.3028,6.3725,0;1.5629,4.3794,0;5.0269,4.3657,0;2.423,2.876,0;3.291,3.3726,0;5.8949,4.8623,0;8.7154,7.1031,0;9.4611,7.7693,0;5.2466,7.3431,0;4.1668,5.8691,0;4.1629,4.8692,0;5.0348,6.3657,0;6.6446,6.5285,0;7.6396,6.6291,0;6.2415,7.4437,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2949,4.3726,0;5.8989,5.8623,0;7.8513,7.6065,0;9.058,8.6844,0;7.6327,4.8792,0;2.4269,3.876,0;6.8108,5.452,0;8.8539,9.6634,0;-1.4725,3.1448,0;10.7245,9.2186,0;6.9873,8.1099,0;0,2.0104,0;8.0631,8.5838,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;11.6767,9.5239,0;1.2132,2.441,0;2.0028,6.1277,0;2.9829,6.7568,0;3.6257,6.7543,0;1.0701,4.2945,0;1.3937,4.8499,0;5.3468,3.9815,0;4.704,3.984,0;2.7429,2.4917,0;2.1001,2.4942,0;3.7837,3.4575,0;3.4601,2.9021,0;6.3877,4.9472,0;6.0641,4.3918,0;9.0856,6.767,0;8.4199,6.6997,0;9.8951,8.0176,0;9.7534,7.3636,0;4.7495,7.3973,0;5.2485,7.8431,0;4.5988,5.6174,0;3.7309,5.1209,0;4.6315,6.6612,0;6.8963,6.9606,0;8.1366,6.5749,0;6.0399,7.9012,0;1.0669,3.4681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.1327,4.8811,0;8.1327,4.8772,0;7.6307,4.3792,0;2.6752,3.442,0;2.1786,4.31,0;1.9929,3.6277,0;7.016,5.908,0;6.6056,4.996,0;7.2668,5.2468,0;8.3644,9.5613,0;9.3434,9.7654,0;8.7519,10.1528,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.5718,9.6948,0;10.8771,8.7425,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;11.7826,10.0126,0;

Duplicates ChEBI15575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15575.sdf

Formula	C₃₃H₅₂O₉
MW	592.77
InChIKey	QJEQHVALLZCTGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.77
logP	2.653
PSA	138.07
MR	155.178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.24015
PM7_Total_Energy_ev	-7414.2425
PM7_Electronic_Energy_ev	-80062.10288
PM7_Dipole_Debye	2.13428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	1.139
PM7_COSMO_Area_square_ang	564.03
PM7_COSMO_Volue_cubic_ang	734.43
PM7_Electron_Affinity_ev	-1.139
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	10.433
PM7_Global_Hardness_ev	5.2165
PM7_Global_Softness_ev	0.19169941531678328
PM7_Chemical_Potential_ev	-4.0775
PM7_Electronigativity_ev	4.0775
PM7_Back_Donation_Energy_ev	-1.304125
PM7_Electrophilicity_ev	1.5935978385890923
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{S},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5'-(hydroxymethyl)-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydrofuran]-16-yl]oxy-tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(O6)(C)CO)C)C)C)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3
InChI_3D	1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1
AuxInfo	1/0/N:28,31,29,30,1,3,6,5,7,8,10,9,4,11,32,33,16,2,18,12,13,14,17,22,15,20,19,21,23,27,24,25,26,40,41,38,37,39,42,35,34,36/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s9;;s3;s5s12;s11s12;;s15;s11s15;s4s6;;s19;s19;s20;s21;s2s7s13;s8s14s15;s9s16;s10;s16;s24;s25;s27;s22;s27;s17s26;s22s23;s26s27;s19;s20;s21;s32;s33;s18s23;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s37;s38;s39;s40;s41;/rC:2.4348,5.876,0;2.4308,4.876,0;3.3028,6.3725,0;1.5629,4.3794,0;5.0269,4.3657,0;2.423,2.876,0;3.291,3.3726,0;5.8949,4.8623,0;8.7154,7.1031,0;9.4611,7.7693,0;5.2466,7.3431,0;4.1668,5.8691,0;4.1629,4.8692,0;5.0348,6.3657,0;6.6446,6.5285,0;7.6396,6.6291,0;6.2415,7.4437,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2949,4.3726,0;5.8989,5.8623,0;7.8513,7.6065,0;9.058,8.6844,0;7.6327,4.8792,0;2.4269,3.876,0;6.8108,5.452,0;8.8539,9.6634,0;-1.4725,3.1448,0;10.7245,9.2186,0;6.9873,8.1099,0;0,2.0104,0;8.0631,8.5838,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;11.6767,9.5239,0;1.2132,2.441,0;2.0028,6.1277,0;2.9829,6.7568,0;3.6257,6.7543,0;1.0701,4.2945,0;1.3937,4.8499,0;5.3468,3.9815,0;4.704,3.984,0;2.7429,2.4917,0;2.1001,2.4942,0;3.7837,3.4575,0;3.4601,2.9021,0;6.3877,4.9472,0;6.0641,4.3918,0;9.0856,6.767,0;8.4199,6.6997,0;9.8951,8.0176,0;9.7534,7.3636,0;4.7495,7.3973,0;5.2485,7.8431,0;4.5988,5.6174,0;3.7309,5.1209,0;4.6315,6.6612,0;6.8963,6.9606,0;8.1366,6.5749,0;6.0399,7.9012,0;1.0669,3.4681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.1327,4.8811,0;8.1327,4.8772,0;7.6307,4.3792,0;2.6752,3.442,0;2.1786,4.31,0;1.9929,3.6277,0;7.016,5.908,0;6.6056,4.996,0;7.2668,5.2468,0;8.3644,9.5613,0;9.3434,9.7654,0;8.7519,10.1528,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.5718,9.6948,0;10.8771,8.7425,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;11.7826,10.0126,0;
Duplicates	ChEBI15575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15575.sdf