CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181763_s0 (97184)

Formula C₃₃H₅₄O₉

MW 594.78

InChIKey DFVRTHJUFCVHTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.59

logP 2.4925

PSA 149.07

MR 157.331

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.14469

PM7_Total_Energy_ev -7441.61992

PM7_Electronic_Energy_ev -86693.57734

PM7_Dipole_Debye 2.00948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev 1.152

PM7_COSMO_Area_square_ang 537.82

PM7_COSMO_Volue_cubic_ang 748.3

PM7_Electron_Affinity_ev -1.152

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 10.514

PM7_Global_Hardness_ev 5.257

PM7_Global_Softness_ev 0.19022256039566293

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -1.31425

PM7_Electrophilicity_ev 1.602722560395663

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S})-4-[(1~{R},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{S},16~{R})-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@H]2C)[C@@]2([C@H](C3)[C@H]3CC=C4[C@@]([C@@H]3CC2)(C)CC[C@H](C4)O)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3

InChI_3D 1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+/m0/s1

AuxInfo 1/0/N:28,25,26,27,1,3,31,6,5,7,8,30,4,9,29,32,33,14,2,16,10,11,12,15,20,13,18,17,19,21,22,23,24,41,36,38,37,39,40,42,35,34/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s13;s9s13;s4s6;;s17;s17;s18;s19;s2s7s11;s8s12s13;s14;s14;s22;s23;;s20;s24;s30;;s28s31s32;s15s24;s20s21;s16;s17;s18;s19;s24;s29;s21s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;s37;s38;s39;s40;s41;/rC:2.6038,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;;14.497,2.2413,0;14.2278,1.2782,0;13.8017,2.9601,0;13.2534,1.0313,0;12.8273,2.7132,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;9.7391,2.0326,0;11.8102,.0415,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;6.86,2.3306,0;12.5482,1.7475,0;-.5953,-1.6456,0;15.5216,3.66,0;15.9692,1.1053,0;13.0853,4.5567,0;7.2241,5.0528,0;10.9855,-.5241,0;11.8327,2.8178,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;-.4925,.0863,0;14.9474,2.0243,0;14.2651,.7796,0;14.2157,3.2404,0;13.4594,.5757,0;12.7915,3.2119,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;10.2363,1.9803,0;9.2418,2.085,0;9.6867,1.5354,0;12.093,-.3708,0;11.5274,.4539,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;10.8906,3.4197,0;10.7859,2.4252,0;9.8961,3.5244,0;-1.0876,-1.7334,0;16.019,3.6092,0;16.1752,.6497,0;13.3781,4.9621,0;7.6997,5.2073,0;11.0242,-1.0226,0;

Duplicates ChEBI181763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181763_s0.sdf

Formula	C₃₃H₅₄O₉
MW	594.78
InChIKey	DFVRTHJUFCVHTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.59
logP	2.4925
PSA	149.07
MR	157.331
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.14469
PM7_Total_Energy_ev	-7441.61992
PM7_Electronic_Energy_ev	-86693.57734
PM7_Dipole_Debye	2.00948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	1.152
PM7_COSMO_Area_square_ang	537.82
PM7_COSMO_Volue_cubic_ang	748.3
PM7_Electron_Affinity_ev	-1.152
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	10.514
PM7_Global_Hardness_ev	5.257
PM7_Global_Softness_ev	0.19022256039566293
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-1.31425
PM7_Electrophilicity_ev	1.602722560395663
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S})-4-[(1~{R},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{S},16~{R})-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@H]2C)[C@@]2([C@H](C3)[C@H]3CC=C4[C@@]([C@@H]3CC2)(C)CC[C@H](C4)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3
InChI_3D	1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+/m0/s1
AuxInfo	1/0/N:28,25,26,27,1,3,31,6,5,7,8,30,4,9,29,32,33,14,2,16,10,11,12,15,20,13,18,17,19,21,22,23,24,41,36,38,37,39,40,42,35,34/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s13;s9s13;s4s6;;s17;s17;s18;s19;s2s7s11;s8s12s13;s14;s14;s22;s23;;s20;s24;s30;;s28s31s32;s15s24;s20s21;s16;s17;s18;s19;s24;s29;s21s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;s37;s38;s39;s40;s41;/rC:2.6038,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;;14.497,2.2413,0;14.2278,1.2782,0;13.8017,2.9601,0;13.2534,1.0313,0;12.8273,2.7132,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;9.7391,2.0326,0;11.8102,.0415,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;6.86,2.3306,0;12.5482,1.7475,0;-.5953,-1.6456,0;15.5216,3.66,0;15.9692,1.1053,0;13.0853,4.5567,0;7.2241,5.0528,0;10.9855,-.5241,0;11.8327,2.8178,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;-.4925,.0863,0;14.9474,2.0243,0;14.2651,.7796,0;14.2157,3.2404,0;13.4594,.5757,0;12.7915,3.2119,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;10.2363,1.9803,0;9.2418,2.085,0;9.6867,1.5354,0;12.093,-.3708,0;11.5274,.4539,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;10.8906,3.4197,0;10.7859,2.4252,0;9.8961,3.5244,0;-1.0876,-1.7334,0;16.019,3.6092,0;16.1752,.6497,0;13.3781,4.9621,0;7.6997,5.2073,0;11.0242,-1.0226,0;
Duplicates	ChEBI181763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181763_s0.sdf