CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181481_s0 (97015)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey HDHVLYXLWIMGEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

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 1.85

logP 2.6163

PSA 72.83

MR 92.5358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.95137

PM7_Total_Energy_ev -4311.48205

PM7_Electronic_Energy_ev -36696.12091

PM7_Dipole_Debye 2.94401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.326

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 342.22

PM7_COSMO_Volue_cubic_ang 427.94

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 10.326

PM7_Energy_Gap_ev 10.117

PM7_Global_Hardness_ev 5.0585

PM7_Global_Softness_ev 0.19768706138183256

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.264625

PM7_Electrophilicity_ev 2.7425675842641097

OPENEYE_Name (6~{a}~{S},7~{R},8~{S},9~{R},10~{a}~{S})-9-hydroxy-7,8-dimethyl-7-[2-[(3~{R})-5-oxotetrahydrofuran-3-yl]ethyl]-5,6,6~{a},8,9,10-hexahydro-1~{H}-benzo[d]isobenzofuran-3-one

SMILES C1=C2C(=O)OCC23CC(C(C(C3CC1)(C)CCC4CC(=O)OC4)C)O

Canonical_SMILES O=C1OC[C@@H](C1)CC[C@@]1(C)[C@H](C)[C@H](O)C[C@@]23[C@H]1CCC=C3C(=O)OC2

InChI 1/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3

InChI_3D 1S/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13-,15-,16+,19+,20-/m1/s1

AuxInfo 1/0/N:17,18,5,1,7,19,20,6,8,9,10,13,12,2,14,11,4,3,16,15,25,22,21,24,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s4;s5;;;;s7;s6s9;;s8s13;s2s8s10s11;s11s13;s13;s16;s12;s16s19;d3;d4;s3s10;s4s9;s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:8.3731,-.5299,0;7.997,-1.4565,0;8.434,-2.356,0;-.3065,.9518,0;7.7587,.2591,0;;6.7682,.1215,0;6.6304,-2.5207,0;1.3133,.9518,0;6.8313,-2.5786,0;6.3921,-.8051,0;1.0015,0,0;5.0256,-1.8693,0;5.6399,-2.6583,0;7.0065,-1.5941,0;5.4017,-.9427,0;3.8525,-3.1679,0;5.4655,.8061,0;2.7127,-.3666,0;3.6905,-.5761,0;9.4185,-2.5313,0;-1.2577,1.2604,0;7.7135,-3.0495,0;.5008,1.5426,0;6.178,-4.3235,0;8.8684,-.4612,0;8.2006,.4931,0;7.605,.7348,0;.0518,-.4973,0;-.4893,-.1031,0;6.7865,.6211,0;6.2793,.2262,0;6.6122,-3.0204,0;7.1193,-2.6254,0;1.5638,1.3845,0;1.7697,.7476,0;6.3509,-2.44,0;6.6433,-3.0419,0;6.8874,-.7363,0;.9488,-.4972,0;4.602,-1.6036,0;5.1981,-2.8923,0;3.4815,-2.8327,0;4.2235,-3.503,0;3.5173,-3.5389,0;5.9652,.7879,0;4.9659,.8244,0;5.4838,1.3058,0;2.6079,-.8555,0;2.8174,.1223,0;3.7952,-.0872,0;3.5857,-1.065,0;5.8429,-4.6945,0;

Duplicates ChEBI181481_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181481_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181481_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181481_s0.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	HDHVLYXLWIMGEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
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	1.85
logP	2.6163
PSA	72.83
MR	92.5358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.95137
PM7_Total_Energy_ev	-4311.48205
PM7_Electronic_Energy_ev	-36696.12091
PM7_Dipole_Debye	2.94401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.326
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	342.22
PM7_COSMO_Volue_cubic_ang	427.94
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	10.326
PM7_Energy_Gap_ev	10.117
PM7_Global_Hardness_ev	5.0585
PM7_Global_Softness_ev	0.19768706138183256
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.264625
PM7_Electrophilicity_ev	2.7425675842641097
OPENEYE_Name	(6~{a}~{S},7~{R},8~{S},9~{R},10~{a}~{S})-9-hydroxy-7,8-dimethyl-7-[2-[(3~{R})-5-oxotetrahydrofuran-3-yl]ethyl]-5,6,6~{a},8,9,10-hexahydro-1~{H}-benzo[d]isobenzofuran-3-one
SMILES	C1=C2C(=O)OCC23CC(C(C(C3CC1)(C)CCC4CC(=O)OC4)C)O
Canonical_SMILES	O=C1OC[C@@H](C1)CC[C@@]1(C)[C@H](C)[C@H](O)C[C@@]23[C@H]1CCC=C3C(=O)OC2
InChI	1/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3
InChI_3D	1S/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13-,15-,16+,19+,20-/m1/s1
AuxInfo	1/0/N:17,18,5,1,7,19,20,6,8,9,10,13,12,2,14,11,4,3,16,15,25,22,21,24,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s4;s5;;;;s7;s6s9;;s8s13;s2s8s10s11;s11s13;s13;s16;s12;s16s19;d3;d4;s3s10;s4s9;s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:8.3731,-.5299,0;7.997,-1.4565,0;8.434,-2.356,0;-.3065,.9518,0;7.7587,.2591,0;;6.7682,.1215,0;6.6304,-2.5207,0;1.3133,.9518,0;6.8313,-2.5786,0;6.3921,-.8051,0;1.0015,0,0;5.0256,-1.8693,0;5.6399,-2.6583,0;7.0065,-1.5941,0;5.4017,-.9427,0;3.8525,-3.1679,0;5.4655,.8061,0;2.7127,-.3666,0;3.6905,-.5761,0;9.4185,-2.5313,0;-1.2577,1.2604,0;7.7135,-3.0495,0;.5008,1.5426,0;6.178,-4.3235,0;8.8684,-.4612,0;8.2006,.4931,0;7.605,.7348,0;.0518,-.4973,0;-.4893,-.1031,0;6.7865,.6211,0;6.2793,.2262,0;6.6122,-3.0204,0;7.1193,-2.6254,0;1.5638,1.3845,0;1.7697,.7476,0;6.3509,-2.44,0;6.6433,-3.0419,0;6.8874,-.7363,0;.9488,-.4972,0;4.602,-1.6036,0;5.1981,-2.8923,0;3.4815,-2.8327,0;4.2235,-3.503,0;3.5173,-3.5389,0;5.9652,.7879,0;4.9659,.8244,0;5.4838,1.3058,0;2.6079,-.8555,0;2.8174,.1223,0;3.7952,-.0872,0;3.5857,-1.065,0;5.8429,-4.6945,0;
Duplicates	ChEBI181481_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181481_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181481_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181481_s0.sdf