CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8827_s0 (3950)

Formula C₂₁H₂₈O₆

MW 376.45

InChIKey BQBCCTYBKVNOPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.3007

PSA 78.9

MR 104.546

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.79435

PM7_Total_Energy_ev -4728.51005

PM7_Electronic_Energy_ev -38293.30959

PM7_Dipole_Debye 3.62367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 415.34

PM7_COSMO_Volue_cubic_ang 497.01

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.310499504091247

OPENEYE_Name [(1~{E},3~{Z},4~{R},6~{E},8~{E})-4-acetoxy-3-(acetoxymethylene)-7,11-dimethyl-dodeca-1,6,8,10-tetraenyl] acetate

SMILES C(=CC(=CCC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)C)C=C(C)C

Canonical_SMILES C/C(=CC[C@H](/C(=COC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C=C/C=C(C)C

InChI 1/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3

InChI_3D 1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-/t21-/m1/s1

AuxInfo 1/0/N:15,16,14,17,18,19,1,3,2,5,20,4,6,7,10,8,11,12,13,9,21,22,23,24,25,26,27/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;w4;;s2w5;s4w7;d3;;;;s8;s10;s10;s11;s12;s13;s5;s9s20;d11;d12;d13;s6s11;s7s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;2,-5.1962,0;-.5,-2.5981,0;2.5,-6.0622,0;.5,-6.0622,0;0,-1.7321,0;1,-5.1962,0;-1.5,.866,0;4,-6.9282,0;.5,-7.7942,0;-1.2321,-4.3301,0;1,-1.7321,0;-2,1.7321,0;-2,0,0;5,-6.9282,0;1,-8.6603,0;-2.0981,-4.8301,0;0,-3.4641,0;.5,-4.3301,0;3.5,-7.7942,0;-.5,-7.7942,0;-1.2321,-3.3301,0;3.5,-6.0622,0;1,-6.9282,0;-.366,-4.8301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;2.25,-4.7631,0;-1,-2.5981,0;2.25,-6.4952,0;0,-6.0622,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.25,2.1651,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;5,-6.4282,0;5,-7.4282,0;5.5,-6.9282,0;.567,-8.9103,0;1.433,-8.4103,0;1.25,-9.0933,0;-2.3481,-4.3971,0;-2.5311,-5.0801,0;-1.8481,-5.2631,0;.433,-3.2141,0;-.433,-3.7141,0;.933,-4.0801,0;

Duplicates ChEBI8827_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8827_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8827_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8827_s0.sdf

Formula	C₂₁H₂₈O₆
MW	376.45
InChIKey	BQBCCTYBKVNOPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.3007
PSA	78.9
MR	104.546
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.79435
PM7_Total_Energy_ev	-4728.51005
PM7_Electronic_Energy_ev	-38293.30959
PM7_Dipole_Debye	3.62367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	415.34
PM7_COSMO_Volue_cubic_ang	497.01
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.310499504091247
OPENEYE_Name	[(1~{E},3~{Z},4~{R},6~{E},8~{E})-4-acetoxy-3-(acetoxymethylene)-7,11-dimethyl-dodeca-1,6,8,10-tetraenyl] acetate
SMILES	C(=CC(=CCC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)C)C=C(C)C
Canonical_SMILES	C/C(=CC[C@H](/C(=COC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C=C/C=C(C)C
InChI	1/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3
InChI_3D	1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-/t21-/m1/s1
AuxInfo	1/0/N:15,16,14,17,18,19,1,3,2,5,20,4,6,7,10,8,11,12,13,9,21,22,23,24,25,26,27/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;w4;;s2w5;s4w7;d3;;;;s8;s10;s10;s11;s12;s13;s5;s9s20;d11;d12;d13;s6s11;s7s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;2,-5.1962,0;-.5,-2.5981,0;2.5,-6.0622,0;.5,-6.0622,0;0,-1.7321,0;1,-5.1962,0;-1.5,.866,0;4,-6.9282,0;.5,-7.7942,0;-1.2321,-4.3301,0;1,-1.7321,0;-2,1.7321,0;-2,0,0;5,-6.9282,0;1,-8.6603,0;-2.0981,-4.8301,0;0,-3.4641,0;.5,-4.3301,0;3.5,-7.7942,0;-.5,-7.7942,0;-1.2321,-3.3301,0;3.5,-6.0622,0;1,-6.9282,0;-.366,-4.8301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;2.25,-4.7631,0;-1,-2.5981,0;2.25,-6.4952,0;0,-6.0622,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.25,2.1651,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;5,-6.4282,0;5,-7.4282,0;5.5,-6.9282,0;.567,-8.9103,0;1.433,-8.4103,0;1.25,-9.0933,0;-2.3481,-4.3971,0;-2.5311,-5.0801,0;-1.8481,-5.2631,0;.433,-3.2141,0;-.433,-3.7141,0;.933,-4.0801,0;
Duplicates	ChEBI8827_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8827_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8827_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8827_s0.sdf