CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182755_s0 (97734)

Formula C₂₂H₃₂O₇

MW 408.49

InChIKey GWEGFCVAOPNYPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.5416

PSA 113.29

MR 104.511

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.58193

PM7_Total_Energy_ev -5201.37318

PM7_Electronic_Energy_ev -49713.06711

PM7_Dipole_Debye 5.87049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 366.29

PM7_COSMO_Volue_cubic_ang 489.71

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 9.744

PM7_Global_Hardness_ev 4.872

PM7_Global_Softness_ev 0.20525451559934318

PM7_Chemical_Potential_ev -5.527

PM7_Electronigativity_ev 5.527

PM7_Back_Donation_Energy_ev -1.218

PM7_Electrophilicity_ev 3.135029659277504

OPENEYE_Name [(4~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},7~{S},10~{a}~{R},11~{a}~{R},11~{b}~{R})-6,10~{a}-dihydroxy-4-(hydroxymethyl)-4,7,11~{b}-trimethyl-9-oxo-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-5-yl] acetate

SMILES C1=C2C(C3C(CC2(OC1=O)O)C4(CCCC(C4C(C3O)OC(=O)C)(C)CO)C)C

Canonical_SMILES OC[C@]1(C)CCC[C@]2([C@@H]1[C@H](OC(=O)C)[C@@H](O)[C@@H]1[C@H]2C[C@@]2(C(=CC(=O)O2)[C@H]1C)O)C

InChI 1/C22H32O7/c1-11-13-8-15(25)29-22(13,27)9-14-16(11)17(26)18(28-12(2)24)19-20(3,10-23)6-5-7-21(14,19)4/h8,11,14,16-19,23,26-27H,5-7,9-10H2,1-4H3

InChI_3D 1S/C22H32O7/c1-11-13-8-15(25)29-22(13,27)9-14-16(11)17(26)18(28-12(2)24)19-20(3,10-23)6-5-7-21(14,19)4/h8,11,14,16-19,23,26-27H,5-7,9-10H2,1-4H3/t11-,14-,16+,17+,18-,19-,20+,21-,22-/m1/s1

AuxInfo 1/0/N:19,18,21,20,5,7,6,1,8,22,9,4,2,10,3,11,13,14,12,17,16,15,28,24,23,26,27,29,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;s2;s8;s9s10;;s11;s12s13;s2s8;s6s10s12;s7s12;s4;s9;s16;s17;s17;d3;d4;s3s15;s13;s15;s22;s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s28;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;1.5147,-2.9797,0;-.8784,.4971,0;-1.7411,-.0116,0;;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;2.4986,-2.8011,0;-2.3515,-4.3749,0;-.8707,-.5069,0;.3515,-1.9431,0;1.7267,-.6928,0;-6.9623,-1.0246,0;1.1774,-3.9211,0;-5.226,-1.0098,0;-.6058,-4.3763,0;-5.2147,-2.0186,0;2.7107,-.5144,0;.8681,-2.2169,0;-6.4475,-2.8867,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.7987,-3.4181,0;-2.1724,-1.7672,0;-3.0396,-2.2808,0;-1.293,-1.7635,0;-2.0522,-3.419,0;-.6816,-2.9988,0;2.5879,-3.2931,0;2.4093,-2.3092,0;2.9906,-2.7118,0;-2.7343,-4.6966,0;-1.9687,-4.0532,0;-2.0298,-4.7577,0;-.6184,-.9386,0;-1.123,-.0753,0;-.439,-.2546,0;-.1175,-2.1164,0;.8205,-1.7697,0;.5249,-2.4121,0;1.8159,-1.1848,0;1.6375,-.2008,0;-.7768,-4.8462,0;-5.216,-2.5186,0;3.0339,-.8958,0;

Duplicates ChEBI182755_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182755_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182755_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182755_s0.sdf

Formula	C₂₂H₃₂O₇
MW	408.49
InChIKey	GWEGFCVAOPNYPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.5416
PSA	113.29
MR	104.511
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.58193
PM7_Total_Energy_ev	-5201.37318
PM7_Electronic_Energy_ev	-49713.06711
PM7_Dipole_Debye	5.87049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	366.29
PM7_COSMO_Volue_cubic_ang	489.71
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	9.744
PM7_Global_Hardness_ev	4.872
PM7_Global_Softness_ev	0.20525451559934318
PM7_Chemical_Potential_ev	-5.527
PM7_Electronigativity_ev	5.527
PM7_Back_Donation_Energy_ev	-1.218
PM7_Electrophilicity_ev	3.135029659277504
OPENEYE_Name	[(4~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},7~{S},10~{a}~{R},11~{a}~{R},11~{b}~{R})-6,10~{a}-dihydroxy-4-(hydroxymethyl)-4,7,11~{b}-trimethyl-9-oxo-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-5-yl] acetate
SMILES	C1=C2C(C3C(CC2(OC1=O)O)C4(CCCC(C4C(C3O)OC(=O)C)(C)CO)C)C
Canonical_SMILES	OC[C@]1(C)CCC[C@]2([C@@H]1[C@H](OC(=O)C)[C@@H](O)[C@@H]1[C@H]2C[C@@]2(C(=CC(=O)O2)[C@H]1C)O)C
InChI	1/C22H32O7/c1-11-13-8-15(25)29-22(13,27)9-14-16(11)17(26)18(28-12(2)24)19-20(3,10-23)6-5-7-21(14,19)4/h8,11,14,16-19,23,26-27H,5-7,9-10H2,1-4H3
InChI_3D	1S/C22H32O7/c1-11-13-8-15(25)29-22(13,27)9-14-16(11)17(26)18(28-12(2)24)19-20(3,10-23)6-5-7-21(14,19)4/h8,11,14,16-19,23,26-27H,5-7,9-10H2,1-4H3/t11-,14-,16+,17+,18-,19-,20+,21-,22-/m1/s1
AuxInfo	1/0/N:19,18,21,20,5,7,6,1,8,22,9,4,2,10,3,11,13,14,12,17,16,15,28,24,23,26,27,29,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;s2;s8;s9s10;;s11;s12s13;s2s8;s6s10s12;s7s12;s4;s9;s16;s17;s17;d3;d4;s3s15;s13;s15;s22;s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s28;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;1.5147,-2.9797,0;-.8784,.4971,0;-1.7411,-.0116,0;;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;2.4986,-2.8011,0;-2.3515,-4.3749,0;-.8707,-.5069,0;.3515,-1.9431,0;1.7267,-.6928,0;-6.9623,-1.0246,0;1.1774,-3.9211,0;-5.226,-1.0098,0;-.6058,-4.3763,0;-5.2147,-2.0186,0;2.7107,-.5144,0;.8681,-2.2169,0;-6.4475,-2.8867,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.7987,-3.4181,0;-2.1724,-1.7672,0;-3.0396,-2.2808,0;-1.293,-1.7635,0;-2.0522,-3.419,0;-.6816,-2.9988,0;2.5879,-3.2931,0;2.4093,-2.3092,0;2.9906,-2.7118,0;-2.7343,-4.6966,0;-1.9687,-4.0532,0;-2.0298,-4.7577,0;-.6184,-.9386,0;-1.123,-.0753,0;-.439,-.2546,0;-.1175,-2.1164,0;.8205,-1.7697,0;.5249,-2.4121,0;1.8159,-1.1848,0;1.6375,-.2008,0;-.7768,-4.8462,0;-5.216,-2.5186,0;3.0339,-.8958,0;
Duplicates	ChEBI182755_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182755_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182755_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182755_s0.sdf