CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181065_s0 (96769)

Formula C₃₂H₅₀O₉

MW 578.74

InChIKey HVNSMSNIQCASPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 7

Unbranched_Chain 1

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 1.71

logP 2.2629

PSA 138.07

MR 150.371

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.19944

PM7_Total_Energy_ev -7263.6877

PM7_Electronic_Energy_ev -81064.0434

PM7_Dipole_Debye 2.12812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev 1.171

PM7_COSMO_Area_square_ang 529.78

PM7_COSMO_Volue_cubic_ang 707.86

PM7_Electron_Affinity_ev -1.171

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 10.433

PM7_Global_Hardness_ev 5.2165

PM7_Global_Softness_ev 0.19169941531678328

PM7_Chemical_Potential_ev -4.0455

PM7_Electronigativity_ev 4.0455

PM7_Back_Donation_Energy_ev -1.304125

PM7_Electrophilicity_ev 1.5686830489792005

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},14~{S},16~{S})-8,16-dihydroxy-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'-tetrahydropyran]-14-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4(C(C6(O5)CCC(CO6)C)C)O)C)C)OC7C(C(C(CO7)O)O)O)O

Canonical_SMILES C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@]([C@H]2C)(O)[C@@]2([C@H](C1)[C@H]1CC=C3[C@@]([C@@H]1CC2)(C)[C@H](C[C@H](C3)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C32H50O9/c1-16-7-10-31(39-14-16)17(2)32(37)25(41-31)13-22-20-6-5-18-11-19(33)12-24(30(18,4)21(20)8-9-29(22,32)3)40-28-27(36)26(35)23(34)15-38-28/h5,16-17,19-28,33-37H,6-15H2,1-4H3

InChI_3D 1S/C32H50O9/c1-16-7-10-31(39-14-16)17(2)32(37)25(41-31)13-22-20-6-5-18-11-19(33)12-24(30(18,4)21(20)8-9-29(22,32)3)40-28-27(36)26(35)23(34)15-38-28/h5,16-17,19-28,33-37H,6-15H2,1-4H3/t16-,17-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32-/m0/s1

AuxInfo 1/0/N:29,30,32,31,1,3,6,5,7,8,4,10,9,11,12,16,17,2,19,13,14,15,21,20,18,22,23,24,26,25,28,27,36,37,38,39,40,33,34,41,35/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;;;;;s3;s5s13;s9s13;s6s11;;s9;s4s10;s10;s12;s21;s22;s23;s2s14s20;s7s15;s17s18s26;s8s17;s16;s17;s25;s26;s12s24;s11s28;s18s28;s19;s21;s22;s23;s27;s20s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-.8702,.5038,0;-8.6735,.8626,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-9.5447,1.364,0;-10.4086,.8602,0;-10.4101,-.1398,0;-9.5388,-.6412,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-3.3028,-1.4767,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-8.6661,-.1425,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.6741,2.7007,0;-12.1319,.5555,0;-11.0078,-1.7846,0;-2.303,-1.4971,0;-8.8979,-1.4088,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-1.1906,.8877,0;-.5481,.8862,0;-8.5041,1.333,0;-8.1806,.7784,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-9.2243,1.7478,0;-10.5807,1.3296,0;-10.9024,-.0528,0;-9.8604,-1.024,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-3.7701,-2.774,0;-9.7515,-5.9877,0;-10.5047,3.1712,0;-12.4534,.9384,0;-11.5002,-1.8716,0;-2.0442,-1.0693,0;

Duplicates ChEBI181065_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181065_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181065_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181065_s0.sdf

Formula	C₃₂H₅₀O₉
MW	578.74
InChIKey	HVNSMSNIQCASPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	7
Unbranched_Chain	1
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	1.71
logP	2.2629
PSA	138.07
MR	150.371
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.19944
PM7_Total_Energy_ev	-7263.6877
PM7_Electronic_Energy_ev	-81064.0434
PM7_Dipole_Debye	2.12812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	1.171
PM7_COSMO_Area_square_ang	529.78
PM7_COSMO_Volue_cubic_ang	707.86
PM7_Electron_Affinity_ev	-1.171
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	10.433
PM7_Global_Hardness_ev	5.2165
PM7_Global_Softness_ev	0.19169941531678328
PM7_Chemical_Potential_ev	-4.0455
PM7_Electronigativity_ev	4.0455
PM7_Back_Donation_Energy_ev	-1.304125
PM7_Electrophilicity_ev	1.5686830489792005
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},14~{S},16~{S})-8,16-dihydroxy-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'-tetrahydropyran]-14-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4(C(C6(O5)CCC(CO6)C)C)O)C)C)OC7C(C(C(CO7)O)O)O)O
Canonical_SMILES	C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@]([C@H]2C)(O)[C@@]2([C@H](C1)[C@H]1CC=C3[C@@]([C@@H]1CC2)(C)[C@H](C[C@H](C3)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C32H50O9/c1-16-7-10-31(39-14-16)17(2)32(37)25(41-31)13-22-20-6-5-18-11-19(33)12-24(30(18,4)21(20)8-9-29(22,32)3)40-28-27(36)26(35)23(34)15-38-28/h5,16-17,19-28,33-37H,6-15H2,1-4H3
InChI_3D	1S/C32H50O9/c1-16-7-10-31(39-14-16)17(2)32(37)25(41-31)13-22-20-6-5-18-11-19(33)12-24(30(18,4)21(20)8-9-29(22,32)3)40-28-27(36)26(35)23(34)15-38-28/h5,16-17,19-28,33-37H,6-15H2,1-4H3/t16-,17-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32-/m0/s1
AuxInfo	1/0/N:29,30,32,31,1,3,6,5,7,8,4,10,9,11,12,16,17,2,19,13,14,15,21,20,18,22,23,24,26,25,28,27,36,37,38,39,40,33,34,41,35/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;;;;;s3;s5s13;s9s13;s6s11;;s9;s4s10;s10;s12;s21;s22;s23;s2s14s20;s7s15;s17s18s26;s8s17;s16;s17;s25;s26;s12s24;s11s28;s18s28;s19;s21;s22;s23;s27;s20s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-.8702,.5038,0;-8.6735,.8626,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-9.5447,1.364,0;-10.4086,.8602,0;-10.4101,-.1398,0;-9.5388,-.6412,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-3.3028,-1.4767,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-8.6661,-.1425,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.6741,2.7007,0;-12.1319,.5555,0;-11.0078,-1.7846,0;-2.303,-1.4971,0;-8.8979,-1.4088,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-1.1906,.8877,0;-.5481,.8862,0;-8.5041,1.333,0;-8.1806,.7784,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-9.2243,1.7478,0;-10.5807,1.3296,0;-10.9024,-.0528,0;-9.8604,-1.024,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-3.7701,-2.774,0;-9.7515,-5.9877,0;-10.5047,3.1712,0;-12.4534,.9384,0;-11.5002,-1.8716,0;-2.0442,-1.0693,0;
Duplicates	ChEBI181065_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181065_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181065_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181065_s0.sdf