CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34170 (10728)

Formula C₂₃H₃₀O₅

MW 386.49

InChIKey QZHWBQCNOKNTPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.398

PSA 72.97

MR 103.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.75396

PM7_Total_Energy_ev -4706.05478

PM7_Electronic_Energy_ev -41546.1716

PM7_Dipole_Debye 4.64124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 385.66

PM7_COSMO_Volue_cubic_ang 476.29

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 9.746

PM7_Global_Hardness_ev 4.873

PM7_Global_Softness_ev 0.20521239482864764

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.21825

PM7_Electrophilicity_ev 2.5508101785347836

OPENEYE_Name [2-[(1~{R},2~{S},4~{R},6~{S},7~{S},10~{S},11~{R})-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-6-yl]-2-oxo-ethyl] acetate

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC5C4(O5)C(=O)COC(=O)C)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C

InChI 1/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3

InChI_3D 1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20-,21+,22+,23-/m1/s1

AuxInfo 1/0/N:20,21,22,6,8,7,10,9,11,1,12,23,5,2,3,13,14,15,4,16,17,19,18,26,24,25,28,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s12s13;s12;s2s9s14;s4s16;s11s15s18;s5;s17;s19;s4;d3;d4;d5;s16s18;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.5,.866,0;1,0,0;-.9981,6.3738,0;-.947,9.019,0;-1.5,.866,0;1.5,.866,0;-2,1.7321,0;1,1.732,0;0,3.4641,0;-.5,4.3301,0;-2.9781,3.672,0;-1.5,2.5981,0;-.5,2.5981,0;-2,3.4641,0;-3.0827,4.6665,0;0,1.7321,0;-2.1691,5.0733,0;-1.5,4.3301,0;.0311,8.8111,0;.5,.866,0;-1.0933,5.2437,0;-1.3072,7.3248,0;1.5,-.866,0;-.02,6.1659,0;-1.2561,9.9701,0;-2.9781,5.6611,0;-1.6162,8.2759,0;-.25,-.433,0;-1.4132,.3736,0;-1.9698,.695,0;1.883,1.1874,0;1.883,.5446,0;-2.383,1.4107,0;-2.383,2.0534,0;.9132,2.2245,0;1.4698,1.9031,0;.383,3.7855,0;.383,3.1427,0;-.5868,4.8225,0;-.0302,4.5011,0;-3.0304,3.1748,0;-3.4781,3.672,0;-1.25,3.0311,0;-.75,2.1651,0;-2.2939,3.0596,0;-3.5827,4.6665,0;.1351,9.3002,0;-.0729,8.322,0;.5202,8.7072,0;.933,1.116,0;.067,.616,0;.75,.433,0;-1.55,5.447,0;-.6365,5.0403,0;-.8899,5.7004,0;-.8316,7.4793,0;-1.7827,7.1703,0;

Duplicates ChEBI34170

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34170.sdf

Formula	C₂₃H₃₀O₅
MW	386.49
InChIKey	QZHWBQCNOKNTPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.398
PSA	72.97
MR	103.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.75396
PM7_Total_Energy_ev	-4706.05478
PM7_Electronic_Energy_ev	-41546.1716
PM7_Dipole_Debye	4.64124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	385.66
PM7_COSMO_Volue_cubic_ang	476.29
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	9.746
PM7_Global_Hardness_ev	4.873
PM7_Global_Softness_ev	0.20521239482864764
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.21825
PM7_Electrophilicity_ev	2.5508101785347836
OPENEYE_Name	[2-[(1~{R},2~{S},4~{R},6~{S},7~{S},10~{S},11~{R})-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-6-yl]-2-oxo-ethyl] acetate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC5C4(O5)C(=O)COC(=O)C)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C
InChI	1/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3
InChI_3D	1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20-,21+,22+,23-/m1/s1
AuxInfo	1/0/N:20,21,22,6,8,7,10,9,11,1,12,23,5,2,3,13,14,15,4,16,17,19,18,26,24,25,28,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s12s13;s12;s2s9s14;s4s16;s11s15s18;s5;s17;s19;s4;d3;d4;d5;s16s18;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.5,.866,0;1,0,0;-.9981,6.3738,0;-.947,9.019,0;-1.5,.866,0;1.5,.866,0;-2,1.7321,0;1,1.732,0;0,3.4641,0;-.5,4.3301,0;-2.9781,3.672,0;-1.5,2.5981,0;-.5,2.5981,0;-2,3.4641,0;-3.0827,4.6665,0;0,1.7321,0;-2.1691,5.0733,0;-1.5,4.3301,0;.0311,8.8111,0;.5,.866,0;-1.0933,5.2437,0;-1.3072,7.3248,0;1.5,-.866,0;-.02,6.1659,0;-1.2561,9.9701,0;-2.9781,5.6611,0;-1.6162,8.2759,0;-.25,-.433,0;-1.4132,.3736,0;-1.9698,.695,0;1.883,1.1874,0;1.883,.5446,0;-2.383,1.4107,0;-2.383,2.0534,0;.9132,2.2245,0;1.4698,1.9031,0;.383,3.7855,0;.383,3.1427,0;-.5868,4.8225,0;-.0302,4.5011,0;-3.0304,3.1748,0;-3.4781,3.672,0;-1.25,3.0311,0;-.75,2.1651,0;-2.2939,3.0596,0;-3.5827,4.6665,0;.1351,9.3002,0;-.0729,8.322,0;.5202,8.7072,0;.933,1.116,0;.067,.616,0;.75,.433,0;-1.55,5.447,0;-.6365,5.0403,0;-.8899,5.7004,0;-.8316,7.4793,0;-1.7827,7.1703,0;
Duplicates	ChEBI34170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34170.sdf