CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181635_s0 (97110)

Formula C₃₃H₅₀O₁₀

MW 606.75

InChIKey FTAAFHHJONDBNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -0.73

logP 1.3035

PSA 169.3

MR 157.507

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.29078

PM7_Total_Energy_ev -7681.06104

PM7_Electronic_Energy_ev -84559.41563

PM7_Dipole_Debye 5.34644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev 0.657

PM7_COSMO_Area_square_ang 554.69

PM7_COSMO_Volue_cubic_ang 740.07

PM7_Electron_Affinity_ev -0.657

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 1.6678818880351263

OPENEYE_Name (1~{S},2~{S},4~{S},8~{S},9~{S},11~{S},12~{R},13~{S},14~{R},16~{R})-7,9,13-trimethyl-6-[3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-diene-11,14,16-triol

SMILES C1=C2CC(CC(C2(C3C(C1)C4CC5C(C4(CC3O)C)C(=C(O5)CCC(=C)COC6C(C(C(C(O6)CO)O)O)O)C)C)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCC(=C)CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)C[C@@H]([C@@H]3[C@H]2CC=C2[C@@]3(C)[C@H](O)C[C@@H](C2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3

InChI_3D 1S/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3/t18-,19+,20+,21+,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+/m1/s1

AuxInfo 1/0/N:5,27,29,28,31,1,7,30,8,10,9,11,33,32,6,3,2,17,13,14,19,4,16,23,18,12,15,21,20,22,24,26,25,42,36,38,37,40,39,41,43,34,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;;;s3;s7;s9s13;s13;s9s12;s8s10;s10;s11s15;;s20;s20;s21;s22;s2s15s18;s11s12s14;s3;s25;s26;s4;s6s30;s6;s23;s4s16;s23s24;s17;s18;s19;s20;s21;s22;s33;s24s32;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;s39;s40;s41;s42;/rC:2.6038,-.4989,0;1.7371,0,0;5.8993,3.6533,0;6.8602,3.3411,0;10.2009,4.6974,0;9.2874,5.1042,0;3.4748,.0023,0;.8679,-.4977,0;5.311,1.1991,0;0,1.0111,0;3.4743,3.0237,0;5.3053,2.836,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;;.8679,1.5136,0;2.5967,2.5197,0;9.0884,9.8192,0;10.0865,9.7562,0;8.53,8.9896,0;10.5306,8.8544,0;8.9741,8.0878,0;1.7358,1.0056,0;4.3442,2.5202,0;5.3586,5.3177,0;.8686,.5076,0;4.5252,4.2608,0;7.6693,3.9288,0;8.4783,4.5165,0;9.183,6.0988,0;11.7988,7.6486,0;6.86,2.3306,0;9.9767,8.0156,0;-.5953,-1.6456,0;-.2554,2.8555,0;1.9982,4.1642,0;7.4877,10.5264,0;9.8935,11.4955,0;7.1172,7.9569,0;12.5236,6.9595,0;9.0785,7.0933,0;2.6038,-.9989,0;10.6055,4.9913,0;10.2531,4.2001,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;5.7453,.9513,0;5.1096,.7415,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;5.8053,2.8359,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;-.4925,.0863,0;1.1907,1.8955,0;2.1045,2.4318,0;9.207,10.3049,0;10.5664,9.8963,0;8.1697,9.3362,0;10.9334,9.1506,0;8.4937,7.9491,0;4.8831,5.1632,0;5.8342,5.4722,0;5.2042,5.7932,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;7.3754,4.3333,0;7.9631,3.5243,0;8.7722,4.112,0;8.1845,4.9211,0;8.6857,6.0465,0;9.6802,6.151,0;12.1434,8.0109,0;11.4543,7.2862,0;-1.0876,-1.7334,0;-.0838,3.3251,0;1.5058,4.251,0;7.434,11.0235,0;10.2963,11.7917,0;6.6598,8.159,0;13.0031,7.1011,0;

Duplicates ChEBI181635_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181635_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181635_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181635_s0.sdf

Formula	C₃₃H₅₀O₁₀
MW	606.75
InChIKey	FTAAFHHJONDBNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-0.73
logP	1.3035
PSA	169.3
MR	157.507
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.29078
PM7_Total_Energy_ev	-7681.06104
PM7_Electronic_Energy_ev	-84559.41563
PM7_Dipole_Debye	5.34644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	0.657
PM7_COSMO_Area_square_ang	554.69
PM7_COSMO_Volue_cubic_ang	740.07
PM7_Electron_Affinity_ev	-0.657
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	1.6678818880351263
OPENEYE_Name	(1~{S},2~{S},4~{S},8~{S},9~{S},11~{S},12~{R},13~{S},14~{R},16~{R})-7,9,13-trimethyl-6-[3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-diene-11,14,16-triol
SMILES	C1=C2CC(CC(C2(C3C(C1)C4CC5C(C4(CC3O)C)C(=C(O5)CCC(=C)COC6C(C(C(C(O6)CO)O)O)O)C)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCC(=C)CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)C[C@@H]([C@@H]3[C@H]2CC=C2[C@@]3(C)[C@H](O)C[C@@H](C2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3
InChI_3D	1S/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3/t18-,19+,20+,21+,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+/m1/s1
AuxInfo	1/0/N:5,27,29,28,31,1,7,30,8,10,9,11,33,32,6,3,2,17,13,14,19,4,16,23,18,12,15,21,20,22,24,26,25,42,36,38,37,40,39,41,43,34,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;;;s3;s7;s9s13;s13;s9s12;s8s10;s10;s11s15;;s20;s20;s21;s22;s2s15s18;s11s12s14;s3;s25;s26;s4;s6s30;s6;s23;s4s16;s23s24;s17;s18;s19;s20;s21;s22;s33;s24s32;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;s39;s40;s41;s42;/rC:2.6038,-.4989,0;1.7371,0,0;5.8993,3.6533,0;6.8602,3.3411,0;10.2009,4.6974,0;9.2874,5.1042,0;3.4748,.0023,0;.8679,-.4977,0;5.311,1.1991,0;0,1.0111,0;3.4743,3.0237,0;5.3053,2.836,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;;.8679,1.5136,0;2.5967,2.5197,0;9.0884,9.8192,0;10.0865,9.7562,0;8.53,8.9896,0;10.5306,8.8544,0;8.9741,8.0878,0;1.7358,1.0056,0;4.3442,2.5202,0;5.3586,5.3177,0;.8686,.5076,0;4.5252,4.2608,0;7.6693,3.9288,0;8.4783,4.5165,0;9.183,6.0988,0;11.7988,7.6486,0;6.86,2.3306,0;9.9767,8.0156,0;-.5953,-1.6456,0;-.2554,2.8555,0;1.9982,4.1642,0;7.4877,10.5264,0;9.8935,11.4955,0;7.1172,7.9569,0;12.5236,6.9595,0;9.0785,7.0933,0;2.6038,-.9989,0;10.6055,4.9913,0;10.2531,4.2001,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;5.7453,.9513,0;5.1096,.7415,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;5.8053,2.8359,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;-.4925,.0863,0;1.1907,1.8955,0;2.1045,2.4318,0;9.207,10.3049,0;10.5664,9.8963,0;8.1697,9.3362,0;10.9334,9.1506,0;8.4937,7.9491,0;4.8831,5.1632,0;5.8342,5.4722,0;5.2042,5.7932,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;7.3754,4.3333,0;7.9631,3.5243,0;8.7722,4.112,0;8.1845,4.9211,0;8.6857,6.0465,0;9.6802,6.151,0;12.1434,8.0109,0;11.4543,7.2862,0;-1.0876,-1.7334,0;-.0838,3.3251,0;1.5058,4.251,0;7.434,11.0235,0;10.2963,11.7917,0;6.6598,8.159,0;13.0031,7.1011,0;
Duplicates	ChEBI181635_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181635_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181635_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181635_s0.sdf