CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5727 (2461)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey IZLOHISHEUGGDJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.5818

PSA 70.06

MR 68.8256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.12619

PM7_Total_Energy_ev -3292.87636

PM7_Electronic_Energy_ev -24258.23574

PM7_Dipole_Debye 3.74375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.273

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 266.36

PM7_COSMO_Volue_cubic_ang 321.59

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 10.273

PM7_Energy_Gap_ev 10.903

PM7_Global_Hardness_ev 5.4515

PM7_Global_Softness_ev 0.1834357516279923

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.362875

PM7_Electrophilicity_ev 2.132152824910575

OPENEYE_Name (1~{S},3~{R},5~{S},7~{R},8~{R},10~{R},11~{R})-10-hydroxy-5,8-dimethyl-9-methylene-12-oxatetracyclo[6.4.0.0^{1,11}.0^{3,7}]dodecane-5-carboxylic acid

SMILES C1(=C)C(C2C3(C1(C4CC(CC4C3)(C(=O)O)C)C)O2)O

Canonical_SMILES O[C@H]1[C@H]2O[C@]32[C@](C1=C)(C)[C@H]1[C@@H](C3)C[C@](C1)(C)C(=O)O

InChI 1/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1

AuxInfo 1/1/N:2,15,14,4,6,5,1,8,9,7,10,3,12,11,13,19,16,18,17/E:(17,18)/F:2,15,14,4,6,5,1,8,9,7,10,3,12,11,13,19,18,16,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s4s6;s5s8;s7;s1s9;s3s4s5;s6s10s11;s11;s12;d3;s10s13;s3;s7;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-1.0286,-1.4158,0;4.8298,-1.9027,0;3.4271,-.5878,0;2.118,-1.5388,0;2.309,.9511,0;-.309,.9511,0;2.618,0,0;1.809,-.5878,0;.5,1.5388,0;1,0,0;3.118,-1.5388,0;1.309,.9511,0;.4592,-1.6643,0;2.9351,-3.2793,0;5.1388,-2.8537,0;1.4135,1.9456,0;5.4989,-1.1595,0;-1.2226,.5443,0;-.8253,-1.8726,0;-1.5259,-1.3635,0;3.6771,-.1548,0;3.8838,-.7912,0;2.1703,-2.0361,0;1.629,-1.6428,0;2.2568,1.4483,0;2.7981,1.055,0;-.559,1.3841,0;2.618,-.5,0;1.809,-.0878,0;.25,1.9719,0;.9347,-1.8189,0;-.0163,-1.5098,0;.3047,-2.1399,0;3.4324,-3.3315,0;2.4378,-3.227,0;2.8828,-3.7765,0;5.988,-1.2635,0;-1.6271,.8382,0;

Duplicates ChEBI5727

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5727.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	IZLOHISHEUGGDJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.5818
PSA	70.06
MR	68.8256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.12619
PM7_Total_Energy_ev	-3292.87636
PM7_Electronic_Energy_ev	-24258.23574
PM7_Dipole_Debye	3.74375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.273
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	266.36
PM7_COSMO_Volue_cubic_ang	321.59
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	10.273
PM7_Energy_Gap_ev	10.903
PM7_Global_Hardness_ev	5.4515
PM7_Global_Softness_ev	0.1834357516279923
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.362875
PM7_Electrophilicity_ev	2.132152824910575
OPENEYE_Name	(1~{S},3~{R},5~{S},7~{R},8~{R},10~{R},11~{R})-10-hydroxy-5,8-dimethyl-9-methylene-12-oxatetracyclo[6.4.0.0^{1,11}.0^{3,7}]dodecane-5-carboxylic acid
SMILES	C1(=C)C(C2C3(C1(C4CC(CC4C3)(C(=O)O)C)C)O2)O
Canonical_SMILES	O[C@H]1[C@H]2O[C@]32[C@](C1=C)(C)[C@H]1[C@@H](C3)C[C@](C1)(C)C(=O)O
InChI	1/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1
AuxInfo	1/1/N:2,15,14,4,6,5,1,8,9,7,10,3,12,11,13,19,16,18,17/E:(17,18)/F:2,15,14,4,6,5,1,8,9,7,10,3,12,11,13,19,18,16,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s4s6;s5s8;s7;s1s9;s3s4s5;s6s10s11;s11;s12;d3;s10s13;s3;s7;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-1.0286,-1.4158,0;4.8298,-1.9027,0;3.4271,-.5878,0;2.118,-1.5388,0;2.309,.9511,0;-.309,.9511,0;2.618,0,0;1.809,-.5878,0;.5,1.5388,0;1,0,0;3.118,-1.5388,0;1.309,.9511,0;.4592,-1.6643,0;2.9351,-3.2793,0;5.1388,-2.8537,0;1.4135,1.9456,0;5.4989,-1.1595,0;-1.2226,.5443,0;-.8253,-1.8726,0;-1.5259,-1.3635,0;3.6771,-.1548,0;3.8838,-.7912,0;2.1703,-2.0361,0;1.629,-1.6428,0;2.2568,1.4483,0;2.7981,1.055,0;-.559,1.3841,0;2.618,-.5,0;1.809,-.0878,0;.25,1.9719,0;.9347,-1.8189,0;-.0163,-1.5098,0;.3047,-2.1399,0;3.4324,-3.3315,0;2.4378,-3.227,0;2.8828,-3.7765,0;5.988,-1.2635,0;-1.6271,.8382,0;
Duplicates	ChEBI5727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5727.sdf