CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2620_s0 (702)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey XPNBRTWIMIGGMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.2785

PSA 59.06

MR 68.5608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.73785

PM7_Total_Energy_ev -3289.202

PM7_Electronic_Energy_ev -24290.65983

PM7_Dipole_Debye 4.42816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 262.38

PM7_COSMO_Volue_cubic_ang 315.8

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.276

PM7_Global_Hardness_ev 4.638

PM7_Global_Softness_ev 0.21561017680034497

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.1595

PM7_Electrophilicity_ev 2.573630444156964

OPENEYE_Name (1~{R},3~{S},7~{R},9~{R},10~{R},11~{S},13~{S},14~{R})-14-hydroxy-1,9-dimethyl-4-methylene-6,12-dioxatetracyclo[8.4.0.0^{3,7}.0^{11,13}]tetradecan-5-one

SMILES C1(=C)C(=O)OC2C1CC3(C(C(C2)C)C4C(C3O)O4)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1C[C@@]1(C)[C@@H](O)[C@H]3[C@H]([C@@H]1[C@@H](C2)C)O3

InChI 1/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3

InChI_3D 1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8+,9-,10+,11+,12-,13+,15-/m1/s1

AuxInfo 1/0/N:14,3,15,5,4,8,1,6,9,7,10,11,12,2,13,19,16,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s1s4;;s5s7;s5s6;s7;s10;s11;s4s7s12;s8;s13;d2;s2s9;s10s11;s12;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:;-.309,.9511,0;-.5878,-.809,0;1.5509,-.8346,0;2.2453,1.3024,0;1,0,0;3.2379,-.2014,0;3.1037,.7895,0;1.309,.9511,0;4.1389,-.6353,0;4.0047,-1.6263,0;3.0207,-1.8048,0;2.5469,-.9242,0;3.6445,2.4539,0;3.5378,-1.0584,0;-1.2601,1.2601,0;.5,1.5388,0;4.93,-1.247,0;3.3012,-2.7647,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.618,-1.33,0;1.0828,-1.0103,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.7624,-.0469,0;3.6017,.7447,0;.8335,.7965,0;4.4017,-.21,0;4.1449,-2.1062,0;2.5581,-1.9944,0;3.169,2.6084,0;3.799,2.9294,0;4.12,2.2994,0;3.4707,-1.5539,0;3.6049,-.563,0;4.0333,-1.1256,0;2.9556,-3.1261,0;

Duplicates ChEBI2620_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2620_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2620_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2620_s0.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	XPNBRTWIMIGGMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.2785
PSA	59.06
MR	68.5608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.73785
PM7_Total_Energy_ev	-3289.202
PM7_Electronic_Energy_ev	-24290.65983
PM7_Dipole_Debye	4.42816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	262.38
PM7_COSMO_Volue_cubic_ang	315.8
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.276
PM7_Global_Hardness_ev	4.638
PM7_Global_Softness_ev	0.21561017680034497
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.1595
PM7_Electrophilicity_ev	2.573630444156964
OPENEYE_Name	(1~{R},3~{S},7~{R},9~{R},10~{R},11~{S},13~{S},14~{R})-14-hydroxy-1,9-dimethyl-4-methylene-6,12-dioxatetracyclo[8.4.0.0^{3,7}.0^{11,13}]tetradecan-5-one
SMILES	C1(=C)C(=O)OC2C1CC3(C(C(C2)C)C4C(C3O)O4)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1C[C@@]1(C)[C@@H](O)[C@H]3[C@H]([C@@H]1[C@@H](C2)C)O3
InChI	1/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3
InChI_3D	1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8+,9-,10+,11+,12-,13+,15-/m1/s1
AuxInfo	1/0/N:14,3,15,5,4,8,1,6,9,7,10,11,12,2,13,19,16,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s1s4;;s5s7;s5s6;s7;s10;s11;s4s7s12;s8;s13;d2;s2s9;s10s11;s12;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:;-.309,.9511,0;-.5878,-.809,0;1.5509,-.8346,0;2.2453,1.3024,0;1,0,0;3.2379,-.2014,0;3.1037,.7895,0;1.309,.9511,0;4.1389,-.6353,0;4.0047,-1.6263,0;3.0207,-1.8048,0;2.5469,-.9242,0;3.6445,2.4539,0;3.5378,-1.0584,0;-1.2601,1.2601,0;.5,1.5388,0;4.93,-1.247,0;3.3012,-2.7647,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.618,-1.33,0;1.0828,-1.0103,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.7624,-.0469,0;3.6017,.7447,0;.8335,.7965,0;4.4017,-.21,0;4.1449,-2.1062,0;2.5581,-1.9944,0;3.169,2.6084,0;3.799,2.9294,0;4.12,2.2994,0;3.4707,-1.5539,0;3.6049,-.563,0;4.0333,-1.1256,0;2.9556,-3.1261,0;
Duplicates	ChEBI2620_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2620_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2620_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2620_s0.sdf