CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195224 (108392)

Formula C₁₇H₂₂O₄

MW 290.36

InChIKey PVNMYTXDEUELFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.1627

PSA 55.76

MR 79.9593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.66832

PM7_Total_Energy_ev -3566.60607

PM7_Electronic_Energy_ev -26006.26058

PM7_Dipole_Debye 5.40296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 325.58

PM7_COSMO_Volue_cubic_ang 359.61

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.7850974566406705

OPENEYE_Name (2~{S},6~{S})-6-butyl-2-(1-hydroxy-1-methyl-ethyl)-3,6-dihydro-2~{H}-furo[3,4-g]benzofuran-8-one

SMILES c1cc2c(c3c1C(OC3=O)CCCC)OC(C2)C(C)(C)O

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc1c2O[C@@H](C1)C(O)(C)C

InChI 1/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3

InChI_3D 1S/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3/t12-,13-/m0/s1

AuxInfo 1/0/N:11,12,13,15,16,14,2,1,8,5,4,9,10,3,6,7,17,18,21,20,19/E:(2,3)/rA:43cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;s5;s4;s8;;;;s9;s11;s14s15;s10s12s13;d7;s6s10;s7s9;s17;s1;s2;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:-2.6014,2.0865,0;-1.5931,2.0865,0;-2.6042,.3489,0;-3.1084,1.2125,0;-1.0917,1.2125,0;-1.5959,.3392,0;-3.2698,-.3975,0;-.1055,1.0028,0;-4.0855,.9998,0;;-8.8354,.9773,0;-.4103,-1.9734,0;.8497,-2.6154,0;-5.8355,.9915,0;-7.8355,.982,0;-6.8355,.9868,0;.5407,-1.6644,0;-3.0571,-1.3746,0;-.9213,-.4101,0;-4.1854,.0047,0;1.4918,-1.3554,0;-2.851,2.5198,0;-1.3425,2.5192,0;-.0532,1.5001,0;.3945,1.0028,0;-4.1402,1.4968,0;.4891,.104,0;-8.8331,.4773,0;-8.8378,1.4773,0;-9.3354,.9749,0;-.5648,-1.4978,0;-.8858,-2.1279,0;-.2558,-2.4489,0;1.3253,-2.4609,0;1.0042,-3.091,0;.3742,-2.7699,0;-5.8331,.4915,0;-5.8379,1.4915,0;-7.8378,1.482,0;-7.8331,.482,0;-6.8331,.4868,0;-6.8378,1.4868,0;1.8634,-1.6899,0;

Duplicates ChEBI195224

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195224.sdf

Formula	C₁₇H₂₂O₄
MW	290.36
InChIKey	PVNMYTXDEUELFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.1627
PSA	55.76
MR	79.9593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.66832
PM7_Total_Energy_ev	-3566.60607
PM7_Electronic_Energy_ev	-26006.26058
PM7_Dipole_Debye	5.40296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	325.58
PM7_COSMO_Volue_cubic_ang	359.61
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.7850974566406705
OPENEYE_Name	(2~{S},6~{S})-6-butyl-2-(1-hydroxy-1-methyl-ethyl)-3,6-dihydro-2~{H}-furo[3,4-g]benzofuran-8-one
SMILES	c1cc2c(c3c1C(OC3=O)CCCC)OC(C2)C(C)(C)O
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc1c2O[C@@H](C1)C(O)(C)C
InChI	1/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3
InChI_3D	1S/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3/t12-,13-/m0/s1
AuxInfo	1/0/N:11,12,13,15,16,14,2,1,8,5,4,9,10,3,6,7,17,18,21,20,19/E:(2,3)/rA:43cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;s5;s4;s8;;;;s9;s11;s14s15;s10s12s13;d7;s6s10;s7s9;s17;s1;s2;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:-2.6014,2.0865,0;-1.5931,2.0865,0;-2.6042,.3489,0;-3.1084,1.2125,0;-1.0917,1.2125,0;-1.5959,.3392,0;-3.2698,-.3975,0;-.1055,1.0028,0;-4.0855,.9998,0;;-8.8354,.9773,0;-.4103,-1.9734,0;.8497,-2.6154,0;-5.8355,.9915,0;-7.8355,.982,0;-6.8355,.9868,0;.5407,-1.6644,0;-3.0571,-1.3746,0;-.9213,-.4101,0;-4.1854,.0047,0;1.4918,-1.3554,0;-2.851,2.5198,0;-1.3425,2.5192,0;-.0532,1.5001,0;.3945,1.0028,0;-4.1402,1.4968,0;.4891,.104,0;-8.8331,.4773,0;-8.8378,1.4773,0;-9.3354,.9749,0;-.5648,-1.4978,0;-.8858,-2.1279,0;-.2558,-2.4489,0;1.3253,-2.4609,0;1.0042,-3.091,0;.3742,-2.7699,0;-5.8331,.4915,0;-5.8379,1.4915,0;-7.8378,1.482,0;-7.8331,.482,0;-6.8331,.4868,0;-6.8378,1.4868,0;1.8634,-1.6899,0;
Duplicates	ChEBI195224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195224.sdf