CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182040_s0 (97336)

Formula C₂₁H₃₀O₅

MW 362.46

InChIKey SNDKOELNUHQSEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.2914

PSA 72.83

MR 97.4188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.26069

PM7_Total_Energy_ev -4461.48556

PM7_Electronic_Energy_ev -40749.06658

PM7_Dipole_Debye 6.86395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 344.56

PM7_COSMO_Volue_cubic_ang 438.24

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.0176402679059597

OPENEYE_Name (1~{R},2~{S},7~{S},10~{S},14~{S})-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadec-12(17)-ene-3,16-dione

SMILES C12=C(OC(CC1=O)C)OC3(CCC4(C(C3C2)(C(=O)CCC4(C)C)C)O)C

Canonical_SMILES C[C@H]1CC(=O)C2=C(O1)O[C@@]1([C@H](C2)[C@]2(C)C(=O)CCC([C@]2(CC1)O)(C)C)C

InChI 1/C21H30O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h12,15,24H,6-11H2,1-5H3

InChI_3D 1S/C21H30O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h12,15,24H,6-11H2,1-5H3/t12-,15-,19-,20+,21-/m0/s1

AuxInfo 1/0/N:17,19,20,21,18,7,8,10,9,6,5,12,1,3,11,4,2,15,16,13,14,22,23,26,24,25/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s3;s4;s7;;s9;s5;s6;s4s11;s9s13;s8s14;s10s11;s12;s13;s15;s15;s16;d3;d4;s2s12;s2s16;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-1.7588,.0143,0;-3.5031,-.9878,0;-6.1156,-1.4914,0;-.874,.5136,0;;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.1156,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-6.711,-4.1458,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-5.2449,.0182,0;-2.6216,.5198,0;-5.2449,-2.9996,0;-3.5117,-3.0056,0;-1.7578,-2.0034,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-6.6078,-1.5792,0;-6.2885,-1.0222,0;-1.1919,.8995,0;-.5494,.8939,0;.175,.4684,0;.4916,-.0915,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.6081,-2.4138,0;-6.2408,-4.3159,0;-7.1812,-3.9757,0;-6.8811,-4.616,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-1.762,-2.5034,0;

Duplicates ChEBI182040_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182040_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182040_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182040_s0.sdf

Formula	C₂₁H₃₀O₅
MW	362.46
InChIKey	SNDKOELNUHQSEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.2914
PSA	72.83
MR	97.4188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.26069
PM7_Total_Energy_ev	-4461.48556
PM7_Electronic_Energy_ev	-40749.06658
PM7_Dipole_Debye	6.86395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	344.56
PM7_COSMO_Volue_cubic_ang	438.24
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.0176402679059597
OPENEYE_Name	(1~{R},2~{S},7~{S},10~{S},14~{S})-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadec-12(17)-ene-3,16-dione
SMILES	C12=C(OC(CC1=O)C)OC3(CCC4(C(C3C2)(C(=O)CCC4(C)C)C)O)C
Canonical_SMILES	C[C@H]1CC(=O)C2=C(O1)O[C@@]1([C@H](C2)[C@]2(C)C(=O)CCC([C@]2(CC1)O)(C)C)C
InChI	1/C21H30O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h12,15,24H,6-11H2,1-5H3
InChI_3D	1S/C21H30O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h12,15,24H,6-11H2,1-5H3/t12-,15-,19-,20+,21-/m0/s1
AuxInfo	1/0/N:17,19,20,21,18,7,8,10,9,6,5,12,1,3,11,4,2,15,16,13,14,22,23,26,24,25/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s3;s4;s7;;s9;s5;s6;s4s11;s9s13;s8s14;s10s11;s12;s13;s15;s15;s16;d3;d4;s2s12;s2s16;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-1.7588,.0143,0;-3.5031,-.9878,0;-6.1156,-1.4914,0;-.874,.5136,0;;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.1156,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-6.711,-4.1458,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-5.2449,.0182,0;-2.6216,.5198,0;-5.2449,-2.9996,0;-3.5117,-3.0056,0;-1.7578,-2.0034,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-6.6078,-1.5792,0;-6.2885,-1.0222,0;-1.1919,.8995,0;-.5494,.8939,0;.175,.4684,0;.4916,-.0915,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.6081,-2.4138,0;-6.2408,-4.3159,0;-7.1812,-3.9757,0;-6.8811,-4.616,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-1.762,-2.5034,0;
Duplicates	ChEBI182040_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182040_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182040_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182040_s0.sdf