CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181115_s0 (96797)

Formula C₂₀H₂₄O₄

MW 328.41

InChIKey PASZRDILCDRSOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6374

PSA 66.76

MR 94.875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.29918

PM7_Total_Energy_ev -3961.81838

PM7_Electronic_Energy_ev -28667.38843

PM7_Dipole_Debye 3.97573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 378

PM7_COSMO_Volue_cubic_ang 423.02

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.312299115044248

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

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

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

InChI 1/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3

InChI_3D 1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,15,16,5,6,7,8,17,19,18,9,10,11,12,13,20,22,23,21,24/E:(2,3)(4,5)(8,9)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13s15;s13;s16;s18s19;d13;s11;s12;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;2.7321,-2.2679,0;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;2.299,-2.0179,0;3.1651,-2.5179,0;2.9821,-1.8349,0;.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;

Duplicates ChEBI181115_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181115_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181115_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181115_s0.sdf

Formula	C₂₀H₂₄O₄
MW	328.41
InChIKey	PASZRDILCDRSOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6374
PSA	66.76
MR	94.875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.29918
PM7_Total_Energy_ev	-3961.81838
PM7_Electronic_Energy_ev	-28667.38843
PM7_Dipole_Debye	3.97573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	378
PM7_COSMO_Volue_cubic_ang	423.02
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.312299115044248
OPENEYE_Name	(5~{S})-1,7-bis(4-hydroxyphenyl)-5-methoxy-heptan-3-one
SMILES	c1cc(ccc1CCC(=O)CC(CCc2ccc(cc2)O)OC)O
Canonical_SMILES	CO[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O
InChI	1/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3
InChI_3D	1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,15,16,5,6,7,8,17,19,18,9,10,11,12,13,20,22,23,21,24/E:(2,3)(4,5)(8,9)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13s15;s13;s16;s18s19;d13;s11;s12;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;2.7321,-2.2679,0;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;2.299,-2.0179,0;3.1651,-2.5179,0;2.9821,-1.8349,0;.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;
Duplicates	ChEBI181115_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181115_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181115_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181115_s0.sdf