CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182210_s0 (97427)

Formula C₁₉H₂₂O₄

MW 314.38

InChIKey ZBFSUZGUYFFWGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.9833

PSA 77.76

MR 90.1448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.04314

PM7_Total_Energy_ev -3812.38546

PM7_Electronic_Energy_ev -25965.19342

PM7_Dipole_Debye 3.22251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 365.52

PM7_COSMO_Volue_cubic_ang 396.13

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 2.382877567628241

OPENEYE_Name (5~{S})-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one

SMILES c1cc(ccc1CCC(=O)CC(CCc2ccc(cc2)O)O)O

Canonical_SMILES O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O

InChI 1/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2

InChI_3D 1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1

AuxInfo 1/0/N:3,4,1,2,15,14,7,8,5,6,18,16,17,10,9,12,11,19,13,22,21,23,20/E:(1,2)(3,4)(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13s14;s13;s15;s17s18;d13;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;5.1947,-4.9975,0;4.3272,-6.5,0;-.8675,1.5027,0;.8675,1.5027,0;6.0653,-5.5001,0;5.1978,-7.0026,0;;4.3301,-5.5,0;0,2.0104,0;6.0712,-6.5052,0;0,-3,0;0,-1,0;3.4641,-5,0;0,-2,0;.866,-3.5,0;2.5981,-4.5,0;1.7321,-4,0;-.866,-3.5,0;0,3.0104,0;6.9372,-7.0052,0;2.2321,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;5.194,-4.4975,0;3.8938,-6.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4975,-5.2488,0;5.1963,-7.5026,0;.5,-1,0;-.5,-1,0;3.2141,-5.433,0;3.7141,-4.567,0;-.5,-2,0;.5,-2,0;1.116,-3.067,0;.616,-3.933,0;2.3481,-4.933,0;2.8481,-4.067,0;1.4821,-4.433,0;-.433,3.2604,0;7.3702,-6.7552,0;1.9821,-2.701,0;

Duplicates ChEBI182210_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182210_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182210_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182210_s0.sdf

Formula	C₁₉H₂₂O₄
MW	314.38
InChIKey	ZBFSUZGUYFFWGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.9833
PSA	77.76
MR	90.1448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.04314
PM7_Total_Energy_ev	-3812.38546
PM7_Electronic_Energy_ev	-25965.19342
PM7_Dipole_Debye	3.22251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	365.52
PM7_COSMO_Volue_cubic_ang	396.13
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	2.382877567628241
OPENEYE_Name	(5~{S})-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
SMILES	c1cc(ccc1CCC(=O)CC(CCc2ccc(cc2)O)O)O
Canonical_SMILES	O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O
InChI	1/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2
InChI_3D	1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1
AuxInfo	1/0/N:3,4,1,2,15,14,7,8,5,6,18,16,17,10,9,12,11,19,13,22,21,23,20/E:(1,2)(3,4)(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13s14;s13;s15;s17s18;d13;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;5.1947,-4.9975,0;4.3272,-6.5,0;-.8675,1.5027,0;.8675,1.5027,0;6.0653,-5.5001,0;5.1978,-7.0026,0;;4.3301,-5.5,0;0,2.0104,0;6.0712,-6.5052,0;0,-3,0;0,-1,0;3.4641,-5,0;0,-2,0;.866,-3.5,0;2.5981,-4.5,0;1.7321,-4,0;-.866,-3.5,0;0,3.0104,0;6.9372,-7.0052,0;2.2321,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;5.194,-4.4975,0;3.8938,-6.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4975,-5.2488,0;5.1963,-7.5026,0;.5,-1,0;-.5,-1,0;3.2141,-5.433,0;3.7141,-4.567,0;-.5,-2,0;.5,-2,0;1.116,-3.067,0;.616,-3.933,0;2.3481,-4.933,0;2.8481,-4.067,0;1.4821,-4.433,0;-.433,3.2604,0;7.3702,-6.7552,0;1.9821,-2.701,0;
Duplicates	ChEBI182210_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182210_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182210_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182210_s0.sdf