CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9205 (4161)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey KHSREFIWULNDAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.778

PSA 61.83

MR 82.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.43077

PM7_Total_Energy_ev -3956.43997

PM7_Electronic_Energy_ev -29114.03573

PM7_Dipole_Debye 7.61767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 334.67

PM7_COSMO_Volue_cubic_ang 369.97

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 3.35124045360574

OPENEYE_Name (3~{E},3~{a}~{R},8~{S},8~{b}~{S})-8-methyl-3-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-4,5,6,7,8,8~{b}-hexahydro-3~{a}~{H}-indeno[1,2-b]furan-2-one

SMILES C1=C(C(=O)OC1OC=C2C(=O)OC3C2CC4=C3C(CCC4)C)C

Canonical_SMILES O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)CC1=C2[C@@H](C)CCC1

InChI 1/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3

InChI_3D 1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1

AuxInfo 1/0/N:18,17,11,12,9,1,10,8,14,2,3,16,5,13,4,15,6,7,19,20,23,21,22/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s5;w5;s3;s3;s9;s11;s1;s4s12;s4;s5s10s15;s2;s14;d6;d7;s6s13;s7s15;s8s13;s1;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:7.6933,-.3508,0;7.5939,-1.3473,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;6.6164,-1.5579,0;4.2379,1.8138,0;5.0537,.2275,0;.8635,-.5043,0;2.6967,-.3194,0;;.0051,1.0055,0;6.7771,.0539,0;.8736,1.5067,0;2.6984,1.3061,0;3.2908,.4981,0;8.3398,-2.0134,0;-.2479,2.8501,0;6.215,-2.4738,0;5.0443,2.4051,0;6.1086,-.696,0;3.2838,2.1191,0;5.9655,.6382,0;8.1252,-.099,0;5.0036,-.27,0;1.1819,-.8898,0;.5397,-.8853,0;3.1296,-.5696,0;2.493,-.776,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;7.0255,.4878,0;1.1968,1.8882,0;2.4039,1.7101,0;3.5855,.0942,0;8.6728,-1.6405,0;8.0067,-2.3864,0;8.7127,-2.3465,0;-.6317,2.5297,0;.1359,3.1705,0;-.5684,3.2339,0;

Duplicates ChEBI9205

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9205.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	KHSREFIWULNDAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.778
PSA	61.83
MR	82.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.43077
PM7_Total_Energy_ev	-3956.43997
PM7_Electronic_Energy_ev	-29114.03573
PM7_Dipole_Debye	7.61767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	334.67
PM7_COSMO_Volue_cubic_ang	369.97
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	3.35124045360574
OPENEYE_Name	(3~{E},3~{a}~{R},8~{S},8~{b}~{S})-8-methyl-3-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-4,5,6,7,8,8~{b}-hexahydro-3~{a}~{H}-indeno[1,2-b]furan-2-one
SMILES	C1=C(C(=O)OC1OC=C2C(=O)OC3C2CC4=C3C(CCC4)C)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)CC1=C2[C@@H](C)CCC1
InChI	1/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3
InChI_3D	1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1
AuxInfo	1/0/N:18,17,11,12,9,1,10,8,14,2,3,16,5,13,4,15,6,7,19,20,23,21,22/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s5;w5;s3;s3;s9;s11;s1;s4s12;s4;s5s10s15;s2;s14;d6;d7;s6s13;s7s15;s8s13;s1;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:7.6933,-.3508,0;7.5939,-1.3473,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;6.6164,-1.5579,0;4.2379,1.8138,0;5.0537,.2275,0;.8635,-.5043,0;2.6967,-.3194,0;;.0051,1.0055,0;6.7771,.0539,0;.8736,1.5067,0;2.6984,1.3061,0;3.2908,.4981,0;8.3398,-2.0134,0;-.2479,2.8501,0;6.215,-2.4738,0;5.0443,2.4051,0;6.1086,-.696,0;3.2838,2.1191,0;5.9655,.6382,0;8.1252,-.099,0;5.0036,-.27,0;1.1819,-.8898,0;.5397,-.8853,0;3.1296,-.5696,0;2.493,-.776,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;7.0255,.4878,0;1.1968,1.8882,0;2.4039,1.7101,0;3.5855,.0942,0;8.6728,-1.6405,0;8.0067,-2.3864,0;8.7127,-2.3465,0;-.6317,2.5297,0;.1359,3.1705,0;-.5684,3.2339,0;
Duplicates	ChEBI9205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9205.sdf