CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179838 (95767)

Formula C₁₅H₂₀O₅

MW 280.32

InChIKey ARTRGGOHXKOVOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.7425

PSA 72.83

MR 69.2348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.55421

PM7_Total_Energy_ev -3589.81855

PM7_Electronic_Energy_ev -27836.27536

PM7_Dipole_Debye 7.84453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 262.14

PM7_COSMO_Volue_cubic_ang 325.07

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 11.354

PM7_Global_Hardness_ev 5.677

PM7_Global_Softness_ev 0.17614937466971992

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.41925

PM7_Electrophilicity_ev 2.083714638013035

OPENEYE_Name (1~{R},4~{S},5~{S},6~{R},7~{S},10~{S},11~{R},12~{S})-6-hydroxy-5-isopropyl-11-methyl-2,8-dioxatetracyclo[8.2.1.0^{4,12}.0^{7,11}]tridecane-3,9-dione

SMILES C1(=O)C2CC3C4C2(C(O1)C(C(C4C(=O)O3)C(C)C)O)C

Canonical_SMILES CC([C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@]2([C@@H]2[C@H]1C(=O)O[C@@H]2C3)C)C

InChI 1/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3

InChI_3D 1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,3,15,4,8,7,5,6,10,9,1,2,11,20,16,17,18,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s5;s5;s3s6;;s7s9;s4s6s9;s11;;;s7s13s14;d1;d2;s2s8;s1s9;s10;s3;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s20;/rC:;-.309,-4.0287,0;-1.118,-1.5388,0;-.309,-.9511,0;.5,-3.441,0;.191,-2.4899,0;1.4781,-3.6489,0;-.809,-2.4899,0;1.8383,-1.9547,0;2.1473,-2.9057,0;.8601,-1.7468,0;.7556,-.7522,0;2.4323,-5.4243,0;3.8103,-5.1061,0;2.9622,-4.5762,0;-.5878,.809,0;-.309,-5.0287,0;-1.118,-3.441,0;2.3383,-1.0886,0;3.0302,-2.4362,0;-1.5748,-1.7422,0;-1.368,-1.1058,0;-.7135,-.6572,0;.604,-3.93,0;-.1029,-2.0854,0;1.2908,-4.1125,0;-1.309,-2.4899,0;1.5037,-2.3262,0;2.4551,-3.2997,0;.2583,-.8045,0;1.2528,-.7,0;.7033,-.255,0;2.8563,-5.6892,0;2.0083,-5.1593,0;2.1674,-5.8483,0;4.0752,-4.6821,0;3.5453,-5.5302,0;4.2343,-5.3711,0;3.2272,-4.1522,0;3.0477,-1.9366,0;

Duplicates ChEBI179838

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179838.sdf

Formula	C₁₅H₂₀O₅
MW	280.32
InChIKey	ARTRGGOHXKOVOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.7425
PSA	72.83
MR	69.2348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.55421
PM7_Total_Energy_ev	-3589.81855
PM7_Electronic_Energy_ev	-27836.27536
PM7_Dipole_Debye	7.84453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	262.14
PM7_COSMO_Volue_cubic_ang	325.07
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	11.354
PM7_Global_Hardness_ev	5.677
PM7_Global_Softness_ev	0.17614937466971992
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.41925
PM7_Electrophilicity_ev	2.083714638013035
OPENEYE_Name	(1~{R},4~{S},5~{S},6~{R},7~{S},10~{S},11~{R},12~{S})-6-hydroxy-5-isopropyl-11-methyl-2,8-dioxatetracyclo[8.2.1.0^{4,12}.0^{7,11}]tridecane-3,9-dione
SMILES	C1(=O)C2CC3C4C2(C(O1)C(C(C4C(=O)O3)C(C)C)O)C
Canonical_SMILES	CC([C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@]2([C@@H]2[C@H]1C(=O)O[C@@H]2C3)C)C
InChI	1/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3
InChI_3D	1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,3,15,4,8,7,5,6,10,9,1,2,11,20,16,17,18,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s5;s5;s3s6;;s7s9;s4s6s9;s11;;;s7s13s14;d1;d2;s2s8;s1s9;s10;s3;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s20;/rC:;-.309,-4.0287,0;-1.118,-1.5388,0;-.309,-.9511,0;.5,-3.441,0;.191,-2.4899,0;1.4781,-3.6489,0;-.809,-2.4899,0;1.8383,-1.9547,0;2.1473,-2.9057,0;.8601,-1.7468,0;.7556,-.7522,0;2.4323,-5.4243,0;3.8103,-5.1061,0;2.9622,-4.5762,0;-.5878,.809,0;-.309,-5.0287,0;-1.118,-3.441,0;2.3383,-1.0886,0;3.0302,-2.4362,0;-1.5748,-1.7422,0;-1.368,-1.1058,0;-.7135,-.6572,0;.604,-3.93,0;-.1029,-2.0854,0;1.2908,-4.1125,0;-1.309,-2.4899,0;1.5037,-2.3262,0;2.4551,-3.2997,0;.2583,-.8045,0;1.2528,-.7,0;.7033,-.255,0;2.8563,-5.6892,0;2.0083,-5.1593,0;2.1674,-5.8483,0;4.0752,-4.6821,0;3.5453,-5.5302,0;4.2343,-5.3711,0;3.2272,-4.1522,0;3.0477,-1.9366,0;
Duplicates	ChEBI179838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179838.sdf