CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181903_s0 (97268)

Formula C₂₁H₂₈O₆

MW 376.45

InChIKey OYBHLUBLZHVTKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

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 0.94

logP 2.2786

PSA 85.36

MR 96.3898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.09091

PM7_Total_Energy_ev -4726.43386

PM7_Electronic_Energy_ev -43321.79656

PM7_Dipole_Debye 8.53337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev 0.341

PM7_COSMO_Area_square_ang 340.12

PM7_COSMO_Volue_cubic_ang 443.08

PM7_Electron_Affinity_ev -0.341

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 2.0444991309385863

OPENEYE_Name (1~{S},2~{R},4~{S},6~{R},8~{S},11~{R},15~{R})-8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0^{2,8}.0^{4,6}.0^{13,18}]nonadec-13(18)-ene-3,17-dione

SMILES C12=C(CC(OC1=O)C)OC3(CCC4(C(C3C2)(C(=O)C5C(C4(C)C)O5)C)O)C

Canonical_SMILES C[C@@H]1CC2=C(C(=O)O1)C[C@@H]1[C@@](O2)(C)CC[C@]2([C@]1(C)C(=O)[C@@H]1[C@@H](C2(C)C)O1)O

InChI 1/C21H28O6/c1-10-8-12-11(17(23)25-10)9-13-19(4,27-12)6-7-21(24)18(2,3)16-14(26-16)15(22)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3

InChI_3D 1S/C21H28O6/c1-10-8-12-11(17(23)25-10)9-13-19(4,27-12)6-7-21(24)18(2,3)16-14(26-16)15(22)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3/t10-,13-,14-,16+,19-,20+,21+/m1/s1

AuxInfo 1/0/N:17,19,20,21,18,8,7,6,5,12,1,2,10,9,4,11,3,15,16,13,14,23,22,27,25,26,24/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;s7;s4;s5;s9;s6;s4s10;s7s13;s11s14;s8s10;s12;s13;s15;s15;s16;d3;d4;s2s16;s3s12;s9s11;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:;-.5,-.866,0;-.5,.866,0;3,0,0;1,0,0;-1.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;4,0,0;1.5,-.866,0;4.5,-.866,0;-2,0,0;2.5,-.866,0;3,-1.7321,0;4,-1.7321,0;1,-1.7321,0;-3.3406,-1.1249,0;1.625,.6495,0;5.6445,-2.3306,0;3.6961,-3.4555,0;.5,-.866,0;0,1.7321,0;2.5,.866,0;0,-1.7321,0;-1.5,.866,0;5,0,0;3.5,-.866,0;.9132,.4924,0;1.4698,.171,0;-1.4132,-1.3584,0;-1.9698,-1.037,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.5868,-3.0905,0;1.0302,-2.7691,0;4,.5,0;1.75,-1.299,0;4.933,-1.116,0;-2.383,.3214,0;-3.662,-.7419,0;-3.0192,-1.5079,0;-3.7236,-1.4463,0;1.192,.3995,0;2.058,.8995,0;1.375,1.0825,0;5.8155,-1.8607,0;5.4735,-2.8004,0;6.1143,-2.5016,0;4.1885,-3.5423,0;3.2037,-3.3686,0;3.6093,-3.9479,0;.067,-1.116,0;.933,-.616,0;.25,-.433,0;3.25,-.433,0;

Duplicates ChEBI181903_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181903_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181903_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181903_s0.sdf

Formula	C₂₁H₂₈O₆
MW	376.45
InChIKey	OYBHLUBLZHVTKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
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	0.94
logP	2.2786
PSA	85.36
MR	96.3898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.09091
PM7_Total_Energy_ev	-4726.43386
PM7_Electronic_Energy_ev	-43321.79656
PM7_Dipole_Debye	8.53337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	0.341
PM7_COSMO_Area_square_ang	340.12
PM7_COSMO_Volue_cubic_ang	443.08
PM7_Electron_Affinity_ev	-0.341
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	2.0444991309385863
OPENEYE_Name	(1~{S},2~{R},4~{S},6~{R},8~{S},11~{R},15~{R})-8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0^{2,8}.0^{4,6}.0^{13,18}]nonadec-13(18)-ene-3,17-dione
SMILES	C12=C(CC(OC1=O)C)OC3(CCC4(C(C3C2)(C(=O)C5C(C4(C)C)O5)C)O)C
Canonical_SMILES	C[C@@H]1CC2=C(C(=O)O1)C[C@@H]1[C@@](O2)(C)CC[C@]2([C@]1(C)C(=O)[C@@H]1[C@@H](C2(C)C)O1)O
InChI	1/C21H28O6/c1-10-8-12-11(17(23)25-10)9-13-19(4,27-12)6-7-21(24)18(2,3)16-14(26-16)15(22)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3
InChI_3D	1S/C21H28O6/c1-10-8-12-11(17(23)25-10)9-13-19(4,27-12)6-7-21(24)18(2,3)16-14(26-16)15(22)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3/t10-,13-,14-,16+,19-,20+,21+/m1/s1
AuxInfo	1/0/N:17,19,20,21,18,8,7,6,5,12,1,2,10,9,4,11,3,15,16,13,14,23,22,27,25,26,24/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;s7;s4;s5;s9;s6;s4s10;s7s13;s11s14;s8s10;s12;s13;s15;s15;s16;d3;d4;s2s16;s3s12;s9s11;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:;-.5,-.866,0;-.5,.866,0;3,0,0;1,0,0;-1.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;4,0,0;1.5,-.866,0;4.5,-.866,0;-2,0,0;2.5,-.866,0;3,-1.7321,0;4,-1.7321,0;1,-1.7321,0;-3.3406,-1.1249,0;1.625,.6495,0;5.6445,-2.3306,0;3.6961,-3.4555,0;.5,-.866,0;0,1.7321,0;2.5,.866,0;0,-1.7321,0;-1.5,.866,0;5,0,0;3.5,-.866,0;.9132,.4924,0;1.4698,.171,0;-1.4132,-1.3584,0;-1.9698,-1.037,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.5868,-3.0905,0;1.0302,-2.7691,0;4,.5,0;1.75,-1.299,0;4.933,-1.116,0;-2.383,.3214,0;-3.662,-.7419,0;-3.0192,-1.5079,0;-3.7236,-1.4463,0;1.192,.3995,0;2.058,.8995,0;1.375,1.0825,0;5.8155,-1.8607,0;5.4735,-2.8004,0;6.1143,-2.5016,0;4.1885,-3.5423,0;3.2037,-3.3686,0;3.6093,-3.9479,0;.067,-1.116,0;.933,-.616,0;.25,-.433,0;3.25,-.433,0;
Duplicates	ChEBI181903_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181903_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181903_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181903_s0.sdf