CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182334_s0 (97499)

Formula C₂₇H₃₂O₁₀

MW 516.54

InChIKey SZIDPCXTWHHMAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.72

logP 1.0626

PSA 156.03

MR 123.418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.3896

PM7_Total_Energy_ev -6699.71203

PM7_Electronic_Energy_ev -69460.747

PM7_Dipole_Debye 5.30735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 425.41

PM7_COSMO_Volue_cubic_ang 584.56

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 2.3516930465650447

OPENEYE_Name methyl (2~{S})-2-[(1~{S},2~{S},5~{S},6~{S},10~{R},12~{R},13~{S},15~{S},16~{R},18~{S},19~{S})-6-(3-furyl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.0^{2,12}.0^{5,10}.0^{10,12}.0^{13,18}]nonadecan-19-yl]-2-hydroxy-acetate

SMILES c1cocc1C2C3(CCC4C5(C(C6(CC5(C(C47C3(O7)CC(=O)O2)C(=O)C6O)O)C)C(C(=O)OC)O)C)C

Canonical_SMILES COC(=O)[C@H]([C@H]1[C@@]2(C)C[C@]3([C@]1(C)[C@@H]1CC[C@@]4([C@@]5([C@@]1([C@H]3C(=O)[C@H]2O)O5)CC(=O)O[C@H]4c1cocc1)C)O)O

InChI 1/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3

InChI_3D 1S/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3/t13-,16-,17-,18-,19+,20-,22+,23-,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:24,23,25,26,9,1,10,2,8,3,11,4,15,6,5,27,16,13,14,12,7,18,17,19,22,20,21,29,28,36,34,30,35,37,31,32,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s6;;s9;;s4;s5;s5;s9;;s10s12;s11s14s16;s15s16;s8s17;s13s15s20;s11s13s19;s17;s18;s19;;s7s16;d5;d6;d7;s2s3;s6s12;s20s21;s14;s22;s27;s7s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.3226,-7.8196,0;7.9581,-9.6101,0;2.2362,-8.7584,0;7.3162,-8.8433,0;1.8818,-4.0587,0;1.6074,-3.0971,0;4.7737,-5.8964,0;2.0284,-1.417,0;6.0182,-7.1011,0;4.3526,-7.5765,0;2.8518,-4.3018,0;3.1799,-6.1754,0;2.3029,-2.3786,0;4.0782,-6.6149,0;3.3203,-5.1853,0;7.6594,-7.904,0;7.0175,-7.1372,0;5.7437,-6.1395,0;3.5201,-1.1212,0;3.3113,-7.2567,0;1.5965,-5.4871,0;.908,-9.8702,0;2.5794,-7.8192,0;5.5971,-8.7811,0;7.6149,-10.5494,0;2.8781,-9.5253,0;.5008,1.5426,0;8.9431,-9.4376,0;6.6744,-8.0764,0;4.2285,-9.3221,0;6.5734,-5.5813,0;1.6401,-7.476,0;1.2512,-8.9309,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.9944,-9.2259,0;6.8835,-8.5927,0;1.8464,-4.5574,0;1.3845,-4.1104,0;1.1577,-3.3158,0;1.314,-2.6923,0;4.3595,-5.6163,0;4.9776,-5.4398,0;1.5788,-1.6357,0;5.5332,-6.9795,0;3.8553,-7.6281,0;3.1996,-3.9425,0;2.6949,-6.0539,0;3.1608,-.7735,0;3.8793,-1.469,0;3.8678,-.762,0;3.6323,-7.6401,0;2.9904,-6.8733,0;2.9279,-7.5777,0;1.5102,-4.9946,0;1.6827,-5.9796,0;1.104,-5.5733,0;.4384,-9.6986,0;1.3777,-10.0417,0;.7365,-10.3398,0;3.049,-7.9907,0;4.6426,-9.6021,0;6.5391,-5.0824,0;1.2567,-7.7969,0;

Duplicates ChEBI182334_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182334_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182334_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182334_s0.sdf

Formula	C₂₇H₃₂O₁₀
MW	516.54
InChIKey	SZIDPCXTWHHMAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.72
logP	1.0626
PSA	156.03
MR	123.418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.3896
PM7_Total_Energy_ev	-6699.71203
PM7_Electronic_Energy_ev	-69460.747
PM7_Dipole_Debye	5.30735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	425.41
PM7_COSMO_Volue_cubic_ang	584.56
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	2.3516930465650447
OPENEYE_Name	methyl (2~{S})-2-[(1~{S},2~{S},5~{S},6~{S},10~{R},12~{R},13~{S},15~{S},16~{R},18~{S},19~{S})-6-(3-furyl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.0^{2,12}.0^{5,10}.0^{10,12}.0^{13,18}]nonadecan-19-yl]-2-hydroxy-acetate
SMILES	c1cocc1C2C3(CCC4C5(C(C6(CC5(C(C47C3(O7)CC(=O)O2)C(=O)C6O)O)C)C(C(=O)OC)O)C)C
Canonical_SMILES	COC(=O)[C@H]([C@H]1[C@@]2(C)C[C@]3([C@]1(C)[C@@H]1CC[C@@]4([C@@]5([C@@]1([C@H]3C(=O)[C@H]2O)O5)CC(=O)O[C@H]4c1cocc1)C)O)O
InChI	1/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3
InChI_3D	1S/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3/t13-,16-,17-,18-,19+,20-,22+,23-,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:24,23,25,26,9,1,10,2,8,3,11,4,15,6,5,27,16,13,14,12,7,18,17,19,22,20,21,29,28,36,34,30,35,37,31,32,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s6;;s9;;s4;s5;s5;s9;;s10s12;s11s14s16;s15s16;s8s17;s13s15s20;s11s13s19;s17;s18;s19;;s7s16;d5;d6;d7;s2s3;s6s12;s20s21;s14;s22;s27;s7s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.3226,-7.8196,0;7.9581,-9.6101,0;2.2362,-8.7584,0;7.3162,-8.8433,0;1.8818,-4.0587,0;1.6074,-3.0971,0;4.7737,-5.8964,0;2.0284,-1.417,0;6.0182,-7.1011,0;4.3526,-7.5765,0;2.8518,-4.3018,0;3.1799,-6.1754,0;2.3029,-2.3786,0;4.0782,-6.6149,0;3.3203,-5.1853,0;7.6594,-7.904,0;7.0175,-7.1372,0;5.7437,-6.1395,0;3.5201,-1.1212,0;3.3113,-7.2567,0;1.5965,-5.4871,0;.908,-9.8702,0;2.5794,-7.8192,0;5.5971,-8.7811,0;7.6149,-10.5494,0;2.8781,-9.5253,0;.5008,1.5426,0;8.9431,-9.4376,0;6.6744,-8.0764,0;4.2285,-9.3221,0;6.5734,-5.5813,0;1.6401,-7.476,0;1.2512,-8.9309,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.9944,-9.2259,0;6.8835,-8.5927,0;1.8464,-4.5574,0;1.3845,-4.1104,0;1.1577,-3.3158,0;1.314,-2.6923,0;4.3595,-5.6163,0;4.9776,-5.4398,0;1.5788,-1.6357,0;5.5332,-6.9795,0;3.8553,-7.6281,0;3.1996,-3.9425,0;2.6949,-6.0539,0;3.1608,-.7735,0;3.8793,-1.469,0;3.8678,-.762,0;3.6323,-7.6401,0;2.9904,-6.8733,0;2.9279,-7.5777,0;1.5102,-4.9946,0;1.6827,-5.9796,0;1.104,-5.5733,0;.4384,-9.6986,0;1.3777,-10.0417,0;.7365,-10.3398,0;3.049,-7.9907,0;4.6426,-9.6021,0;6.5391,-5.0824,0;1.2567,-7.7969,0;
Duplicates	ChEBI182334_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182334_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182334_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182334_s0.sdf