CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182242_s0 (97450)

Formula C₁₈H₂₀O₈

MW 364.35

InChIKey FIOXBLMFCQXRMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 0.676

PSA 119.36

MR 87.1003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.06208

PM7_Total_Energy_ev -4843.15885

PM7_Electronic_Energy_ev -38520.13448

PM7_Dipole_Debye 5.8988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 345.02

PM7_COSMO_Volue_cubic_ang 409.78

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 3.4103367111929987

OPENEYE_Name methyl (1~{S},2~{R},2'~{R},5'~{S})-1,4-dihydroxy-5'-(2-methoxy-2-oxo-ethyl)-2'-methyl-3-oxo-spiro[indane-2,3'-tetrahydrofuran]-1-carboxylate

SMILES c1cc2c(c(c1)O)C(=O)C3(C2(C(=O)OC)O)CC(OC3C)CC(=O)OC

Canonical_SMILES COC(=O)C[C@H]1O[C@@H]([C@@]2(C1)C(=O)c1c([C@@]2(O)C(=O)OC)cccc1O)C

InChI 1/C18H20O8/c1-9-17(8-10(26-9)7-13(20)24-2)15(21)14-11(5-4-6-12(14)19)18(17,23)16(22)25-3/h4-6,9-10,19,23H,7-8H2,1-3H3

InChI_3D 1S/C18H20O8/c1-9-17(8-10(26-9)7-13(20)24-2)15(21)14-11(5-4-6-12(14)19)18(17,23)16(22)25-3/h4-6,9-10,19,23H,7-8H2,1-3H3/t9-,10-,17+,18-/m1/s1

AuxInfo 1/0/N:15,17,16,1,2,3,18,10,12,11,5,6,9,4,7,8,14,13,23,21,19,20,24,26,25,22/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;s10;;s5s8;s7s10s12s13;s12;;;s9s11;d7;d8;d9;s11s12;s6;s13;s8s16;s9s17;s1;s2;s3;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:;.8686,.5012,0;-.0051,-1.0055,0;1.7308,-1.019,0;1.7375,-.0087,0;.8584,-1.5098,0;2.6895,-1.3376,0;2.0029,1.9019,0;5.4315,2.6441,0;3.8831,.278,0;4.8367,-.0408,0;3.8691,-1.3488,0;2.7004,.2969,0;3.285,-.5303,0;4.5671,-2.9535,0;.6108,2.9324,0;4.9104,4.2959,0;5.2152,1.6678,0;2.9919,-2.2908,0;2.5979,2.7056,0;6.3852,2.945,0;4.8279,-1.0463,0;.8503,-2.5098,0;4.2255,1.1552,0;1.0094,2.0153,0;4.6941,3.3196,0;-.4323,.2512,0;.8704,1.0012,0;-.4394,-1.2533,0;3.4523,.5318,0;4.0904,.733,0;5.3335,-.0973,0;3.4339,-1.5951,0;5.0256,-2.7541,0;4.1086,-3.153,0;4.7666,-3.412,0;.1522,2.7332,0;1.0694,3.1317,0;.4115,3.391,0;4.4222,4.4041,0;5.3986,4.1878,0;5.0186,4.7841,0;5.7034,1.5596,0;4.727,1.7759,0;1.2813,-2.7633,0;4.231,1.6551,0;

Duplicates ChEBI182242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182242_s0.sdf

Formula	C₁₈H₂₀O₈
MW	364.35
InChIKey	FIOXBLMFCQXRMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	0.676
PSA	119.36
MR	87.1003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.06208
PM7_Total_Energy_ev	-4843.15885
PM7_Electronic_Energy_ev	-38520.13448
PM7_Dipole_Debye	5.8988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	345.02
PM7_COSMO_Volue_cubic_ang	409.78
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	3.4103367111929987
OPENEYE_Name	methyl (1~{S},2~{R},2'~{R},5'~{S})-1,4-dihydroxy-5'-(2-methoxy-2-oxo-ethyl)-2'-methyl-3-oxo-spiro[indane-2,3'-tetrahydrofuran]-1-carboxylate
SMILES	c1cc2c(c(c1)O)C(=O)C3(C2(C(=O)OC)O)CC(OC3C)CC(=O)OC
Canonical_SMILES	COC(=O)C[C@H]1O[C@@H]([C@@]2(C1)C(=O)c1c([C@@]2(O)C(=O)OC)cccc1O)C
InChI	1/C18H20O8/c1-9-17(8-10(26-9)7-13(20)24-2)15(21)14-11(5-4-6-12(14)19)18(17,23)16(22)25-3/h4-6,9-10,19,23H,7-8H2,1-3H3
InChI_3D	1S/C18H20O8/c1-9-17(8-10(26-9)7-13(20)24-2)15(21)14-11(5-4-6-12(14)19)18(17,23)16(22)25-3/h4-6,9-10,19,23H,7-8H2,1-3H3/t9-,10-,17+,18-/m1/s1
AuxInfo	1/0/N:15,17,16,1,2,3,18,10,12,11,5,6,9,4,7,8,14,13,23,21,19,20,24,26,25,22/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;s10;;s5s8;s7s10s12s13;s12;;;s9s11;d7;d8;d9;s11s12;s6;s13;s8s16;s9s17;s1;s2;s3;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:;.8686,.5012,0;-.0051,-1.0055,0;1.7308,-1.019,0;1.7375,-.0087,0;.8584,-1.5098,0;2.6895,-1.3376,0;2.0029,1.9019,0;5.4315,2.6441,0;3.8831,.278,0;4.8367,-.0408,0;3.8691,-1.3488,0;2.7004,.2969,0;3.285,-.5303,0;4.5671,-2.9535,0;.6108,2.9324,0;4.9104,4.2959,0;5.2152,1.6678,0;2.9919,-2.2908,0;2.5979,2.7056,0;6.3852,2.945,0;4.8279,-1.0463,0;.8503,-2.5098,0;4.2255,1.1552,0;1.0094,2.0153,0;4.6941,3.3196,0;-.4323,.2512,0;.8704,1.0012,0;-.4394,-1.2533,0;3.4523,.5318,0;4.0904,.733,0;5.3335,-.0973,0;3.4339,-1.5951,0;5.0256,-2.7541,0;4.1086,-3.153,0;4.7666,-3.412,0;.1522,2.7332,0;1.0694,3.1317,0;.4115,3.391,0;4.4222,4.4041,0;5.3986,4.1878,0;5.0186,4.7841,0;5.7034,1.5596,0;4.727,1.7759,0;1.2813,-2.7633,0;4.231,1.6551,0;
Duplicates	ChEBI182242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182242_s0.sdf