CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182437_s0 (97551)

Formula C₂₁H₃₂O₆

MW 380.48

InChIKey CCTUVGJRXQPMOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.5098

PSA 93.06

MR 100.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.92501

PM7_Total_Energy_ev -4784.03589

PM7_Electronic_Energy_ev -42377.47895

PM7_Dipole_Debye 4.53482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 384.45

PM7_COSMO_Volue_cubic_ang 470.65

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -5.6405

PM7_Electronigativity_ev 5.6405

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 3.260760505278262

OPENEYE_Name [(5~{R},5~{a}~{R},7~{S},9~{a}~{S},9~{b}~{R})-7,9~{b}-dihydroxy-6,6,9~{a}-trimethyl-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-5-yl] hexanoate

SMILES C1=C2C(=O)OCC2(C3(CCC(C(C3C1OC(=O)CCCCC)(C)C)O)C)O

Canonical_SMILES CCCCCC(=O)O[C@@H]1C=C2C(=O)OC[C@]2([C@@]2([C@H]1C(C)(C)[C@@H](O)CC2)C)O

InChI 1/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)10-9-15(22)19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3

InChI_3D 1S/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)10-9-15(22)19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3/t14-,15+,17-,20+,21+/m1/s1

AuxInfo 1/0/N:17,15,16,14,19,21,20,18,5,6,1,7,2,8,10,4,9,3,13,12,11,25,23,22,26,24,27/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s1;s8;s5;s2s7;s6s9s11;s9s10;s12;s13;s13;;s4;s17;s18;s19s20;d3;d4;s3s7;s10;s11;s4s8;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;3.3853,-2.7796,0;0,1.0056,0;.8679,1.5134,0;2.814,2.4976,0;2.6038,-.4989,0;1.7371,0,0;;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.9909,-1.8399,0;-.256,-1.8392,0;6.597,-6.6117,0;4.0277,-3.5461,0;5.9547,-5.8453,0;4.67,-4.3125,0;5.3123,-5.0789,0;5.2015,1.4663,0;2.4004,-2.9527,0;3.817,2.5999,0;-1.7237,.3023,0;3.5161,1.9161,0;3.7279,-1.8401,0;3.9079,-.2477,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;2.3169,2.5515,0;2.8156,2.9976,0;2.2825,-.882,0;2.1698,.2506,0;-.1701,-.4702,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;6.2138,-6.9329,0;6.9802,-6.2906,0;6.9182,-6.995,0;4.4109,-3.2249,0;3.6444,-3.8672,0;6.3379,-5.5242,0;5.5715,-6.1665,0;5.0532,-3.9913,0;4.2868,-4.6336,0;5.6955,-4.7577,0;4.9291,-5.4001,0;-2.0447,-.0811,0;3.9196,1.6209,0;

Duplicates ChEBI182437_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182437_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182437_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182437_s0.sdf

Formula	C₂₁H₃₂O₆
MW	380.48
InChIKey	CCTUVGJRXQPMOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.5098
PSA	93.06
MR	100.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.92501
PM7_Total_Energy_ev	-4784.03589
PM7_Electronic_Energy_ev	-42377.47895
PM7_Dipole_Debye	4.53482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	384.45
PM7_COSMO_Volue_cubic_ang	470.65
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-5.6405
PM7_Electronigativity_ev	5.6405
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	3.260760505278262
OPENEYE_Name	[(5~{R},5~{a}~{R},7~{S},9~{a}~{S},9~{b}~{R})-7,9~{b}-dihydroxy-6,6,9~{a}-trimethyl-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-5-yl] hexanoate
SMILES	C1=C2C(=O)OCC2(C3(CCC(C(C3C1OC(=O)CCCCC)(C)C)O)C)O
Canonical_SMILES	CCCCCC(=O)O[C@@H]1C=C2C(=O)OC[C@]2([C@@]2([C@H]1C(C)(C)[C@@H](O)CC2)C)O
InChI	1/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)10-9-15(22)19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3
InChI_3D	1S/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)10-9-15(22)19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3/t14-,15+,17-,20+,21+/m1/s1
AuxInfo	1/0/N:17,15,16,14,19,21,20,18,5,6,1,7,2,8,10,4,9,3,13,12,11,25,23,22,26,24,27/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s1;s8;s5;s2s7;s6s9s11;s9s10;s12;s13;s13;;s4;s17;s18;s19s20;d3;d4;s3s7;s10;s11;s4s8;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;3.3853,-2.7796,0;0,1.0056,0;.8679,1.5134,0;2.814,2.4976,0;2.6038,-.4989,0;1.7371,0,0;;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.9909,-1.8399,0;-.256,-1.8392,0;6.597,-6.6117,0;4.0277,-3.5461,0;5.9547,-5.8453,0;4.67,-4.3125,0;5.3123,-5.0789,0;5.2015,1.4663,0;2.4004,-2.9527,0;3.817,2.5999,0;-1.7237,.3023,0;3.5161,1.9161,0;3.7279,-1.8401,0;3.9079,-.2477,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;2.3169,2.5515,0;2.8156,2.9976,0;2.2825,-.882,0;2.1698,.2506,0;-.1701,-.4702,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;6.2138,-6.9329,0;6.9802,-6.2906,0;6.9182,-6.995,0;4.4109,-3.2249,0;3.6444,-3.8672,0;6.3379,-5.5242,0;5.5715,-6.1665,0;5.0532,-3.9913,0;4.2868,-4.6336,0;5.6955,-4.7577,0;4.9291,-5.4001,0;-2.0447,-.0811,0;3.9196,1.6209,0;
Duplicates	ChEBI182437_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182437_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182437_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182437_s0.sdf