CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2849 (864)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey KXLUWEYBZBGJRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.5539

PSA 71.59

MR 67.9058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.25756

PM7_Total_Energy_ev -3559.08391

PM7_Electronic_Energy_ev -26452.43511

PM7_Dipole_Debye 6.78453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 268.27

PM7_COSMO_Volue_cubic_ang 318.94

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 10.162

PM7_Global_Hardness_ev 5.081

PM7_Global_Softness_ev 0.19681165124975397

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.27025

PM7_Electrophilicity_ev 2.6762669750049204

OPENEYE_Name (1~{S},2~{R},5~{S},9~{S},10~{S},11~{R},13~{S},14~{R})-2-hydroxy-2,11-dimethyl-6-methylene-8,12,15-trioxapentacyclo[8.5.0.0^{1,14}.0^{5,9}.0^{11,13}]pentadecan-7-one

SMILES C1(=C)C(=O)OC2C1CCC(C34C2C5(C(C3O4)O5)C)(C)O

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@]2(C)O[C@H]2[C@H]3O1)(C)O

InChI 1/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3

InChI_3D 1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1

AuxInfo 1/0/N:3,15,14,4,5,1,6,8,7,10,9,2,13,12,11,16,20,17,19,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;s1s4;;s6s7;;s9;s7s9;s7s10;s5s11;s12;s13;d2;s2s8;s9s11;s10s12;s13;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s20;/rC:;-.309,.9511,0;-.5878,-.809,0;1.5509,-.8346,0;2.5469,-.9242,0;1,0,0;2.2453,1.3024,0;1.309,.9511,0;3.8568,1.4475,0;3.4637,2.367,0;3.1037,.7895,0;2.4678,2.2774,0;3.2379,-.2014,0;1.5214,2.6006,0;4.202,-1.6619,0;-1.2601,1.2601,0;.5,1.5388,0;4.05,.4663,0;2.8881,3.1847,0;4.8763,.4135,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.618,-1.33,0;1.0828,-1.0103,0;2.9761,-1.1807,0;2.3924,-1.3997,0;1.4955,.0671,0;2.2004,.8044,0;.8335,.7965,0;4.3346,1.5949,0;3.9004,2.6105,0;1.3598,2.1274,0;1.0483,2.7622,0;1.683,3.0737,0;4.6193,-1.3865,0;3.7847,-1.9374,0;4.4775,-2.0792,0;4.9583,.9067,0;

Duplicates ChEBI2849;ChEBI3356

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2849.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2849.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2849.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	KXLUWEYBZBGJRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.5539
PSA	71.59
MR	67.9058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.25756
PM7_Total_Energy_ev	-3559.08391
PM7_Electronic_Energy_ev	-26452.43511
PM7_Dipole_Debye	6.78453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	268.27
PM7_COSMO_Volue_cubic_ang	318.94
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	10.162
PM7_Global_Hardness_ev	5.081
PM7_Global_Softness_ev	0.19681165124975397
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.27025
PM7_Electrophilicity_ev	2.6762669750049204
OPENEYE_Name	(1~{S},2~{R},5~{S},9~{S},10~{S},11~{R},13~{S},14~{R})-2-hydroxy-2,11-dimethyl-6-methylene-8,12,15-trioxapentacyclo[8.5.0.0^{1,14}.0^{5,9}.0^{11,13}]pentadecan-7-one
SMILES	C1(=C)C(=O)OC2C1CCC(C34C2C5(C(C3O4)O5)C)(C)O
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@]2(C)O[C@H]2[C@H]3O1)(C)O
InChI	1/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3
InChI_3D	1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1
AuxInfo	1/0/N:3,15,14,4,5,1,6,8,7,10,9,2,13,12,11,16,20,17,19,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;s1s4;;s6s7;;s9;s7s9;s7s10;s5s11;s12;s13;d2;s2s8;s9s11;s10s12;s13;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s20;/rC:;-.309,.9511,0;-.5878,-.809,0;1.5509,-.8346,0;2.5469,-.9242,0;1,0,0;2.2453,1.3024,0;1.309,.9511,0;3.8568,1.4475,0;3.4637,2.367,0;3.1037,.7895,0;2.4678,2.2774,0;3.2379,-.2014,0;1.5214,2.6006,0;4.202,-1.6619,0;-1.2601,1.2601,0;.5,1.5388,0;4.05,.4663,0;2.8881,3.1847,0;4.8763,.4135,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.618,-1.33,0;1.0828,-1.0103,0;2.9761,-1.1807,0;2.3924,-1.3997,0;1.4955,.0671,0;2.2004,.8044,0;.8335,.7965,0;4.3346,1.5949,0;3.9004,2.6105,0;1.3598,2.1274,0;1.0483,2.7622,0;1.683,3.0737,0;4.6193,-1.3865,0;3.7847,-1.9374,0;4.4775,-2.0792,0;4.9583,.9067,0;
Duplicates	ChEBI2849;ChEBI3356
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2849.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2849.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2849.sdf