CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7512_s0 (3357)

Formula C₂₂H₃₀O₆

MW 390.48

InChIKey BDQNCUODBJZKIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.6108

PSA 82.06

MR 102.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.88577

PM7_Total_Energy_ev -4877.84793

PM7_Electronic_Energy_ev -47120.9974

PM7_Dipole_Debye 4.31045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 348.96

PM7_COSMO_Volue_cubic_ang 469.63

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 2.2777633450976067

OPENEYE_Name (1~{S},2~{R},6~{S},7~{S},9~{S},11~{R},13~{S},17~{R})-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-diene-3,16-dione

SMILES C1=C(C(=O)C2(C3C(=O)C(=C(C4C3(C(CC2C1C)OC(C4)O)C)C)OC)C)OC

Canonical_SMILES COC1=C[C@@H](C)[C@H]2[C@](C1=O)(C)[C@H]1C(=O)C(=C([C@@H]3[C@]1([C@H](C2)O[C@H](C3)O)C)C)OC

InChI 1/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3

InChI_3D 1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13-,15+,16-,19+,21+,22-/m1/s1

AuxInfo 1/0/N:18,17,20,19,21,22,1,8,7,9,4,12,10,2,13,14,6,3,11,5,16,15,26,24,23,27,28,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;;s1;s4s7;s6;s8s9;s8;s7;s5s11s12;s10s11s13;s4;s9;s15;s16;;;d5;d6;s13s14;s14;s2s21;s3s22;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:;.0014,1.0126,0;3.473,3.0368,0;4.3484,2.5419,0;.8727,1.5179,0;2.604,2.5267,0;5.2458,1.0402,0;2.6248,-.4979,0;.8749,-.5054,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;1.7483,1.0172,0;3.4933,1.0293,0;5.2106,3.0485,0;-.2481,-1.8476,0;1.7442,2.0172,0;3.4842,2.0293,0;-.865,2.5124,0;2.5948,4.5297,0;.8697,2.5179,0;1.7328,3.0176,0;4.3788,-.4915,0;6.9761,.3384,0;-.8648,1.5124,0;3.4649,4.0368,0;-.4332,-.2496,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;1.1975,-.8874,0;4.3607,1.0371,0;2.6212,1.024,0;1.3156,.2538,0;3.0645,.2584,0;5.4293,-.4479,0;4.9573,3.4796,0;5.4639,2.6174,0;5.6417,3.3018,0;.1354,-2.1684,0;-.5689,-2.2311,0;-.6315,-1.5267,0;1.2442,2.0151,0;1.7421,2.5172,0;2.2442,2.0192,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;7.3006,-.0421,0;

Duplicates ChEBI7512_s0;ChEBI175122_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7512_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7512_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7512_s0.sdf

Formula	C₂₂H₃₀O₆
MW	390.48
InChIKey	BDQNCUODBJZKIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.6108
PSA	82.06
MR	102.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.88577
PM7_Total_Energy_ev	-4877.84793
PM7_Electronic_Energy_ev	-47120.9974
PM7_Dipole_Debye	4.31045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	348.96
PM7_COSMO_Volue_cubic_ang	469.63
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	2.2777633450976067
OPENEYE_Name	(1~{S},2~{R},6~{S},7~{S},9~{S},11~{R},13~{S},17~{R})-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-diene-3,16-dione
SMILES	C1=C(C(=O)C2(C3C(=O)C(=C(C4C3(C(CC2C1C)OC(C4)O)C)C)OC)C)OC
Canonical_SMILES	COC1=C[C@@H](C)[C@H]2[C@](C1=O)(C)[C@H]1C(=O)C(=C([C@@H]3[C@]1([C@H](C2)O[C@H](C3)O)C)C)OC
InChI	1/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3
InChI_3D	1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13-,15+,16-,19+,21+,22-/m1/s1
AuxInfo	1/0/N:18,17,20,19,21,22,1,8,7,9,4,12,10,2,13,14,6,3,11,5,16,15,26,24,23,27,28,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;;s1;s4s7;s6;s8s9;s8;s7;s5s11s12;s10s11s13;s4;s9;s15;s16;;;d5;d6;s13s14;s14;s2s21;s3s22;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:;.0014,1.0126,0;3.473,3.0368,0;4.3484,2.5419,0;.8727,1.5179,0;2.604,2.5267,0;5.2458,1.0402,0;2.6248,-.4979,0;.8749,-.5054,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;1.7483,1.0172,0;3.4933,1.0293,0;5.2106,3.0485,0;-.2481,-1.8476,0;1.7442,2.0172,0;3.4842,2.0293,0;-.865,2.5124,0;2.5948,4.5297,0;.8697,2.5179,0;1.7328,3.0176,0;4.3788,-.4915,0;6.9761,.3384,0;-.8648,1.5124,0;3.4649,4.0368,0;-.4332,-.2496,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;1.1975,-.8874,0;4.3607,1.0371,0;2.6212,1.024,0;1.3156,.2538,0;3.0645,.2584,0;5.4293,-.4479,0;4.9573,3.4796,0;5.4639,2.6174,0;5.6417,3.3018,0;.1354,-2.1684,0;-.5689,-2.2311,0;-.6315,-1.5267,0;1.2442,2.0151,0;1.7421,2.5172,0;2.2442,2.0192,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;7.3006,-.0421,0;
Duplicates	ChEBI7512_s0;ChEBI175122_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7512_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7512_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7512_s0.sdf