CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183366_s0 (98179)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey OAGXTVOZBKKJKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.6889

PSA 97.99

MR 92.1678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.20995

PM7_Total_Energy_ev -4107.53611

PM7_Electronic_Energy_ev -28087.55033

PM7_Dipole_Debye 3.38469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 374.21

PM7_COSMO_Volue_cubic_ang 406.25

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.3244001162790697

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

SMILES c1cc(ccc1CCC(=O)CC(CCc2ccc(c(c2)O)O)O)O

Canonical_SMILES O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(c(c1)O)O

InChI 1/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2

InChI_3D 1S/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2/t17-/m0/s1

AuxInfo 1/0/N:1,2,14,15,3,4,5,16,18,6,7,17,8,9,10,13,19,11,12,21,20,24,22,23/E:(1,2)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s13s14;s13;s15;s17s18;d13;s10;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;5.1969,-5.0012,0;-.8675,1.5027,0;.8675,1.5027,0;6.0651,-5.4975,0;4.3316,-6.5052,0;;4.3301,-5.5,0;0,2.0104,0;6.0666,-6.5027,0;5.1998,-7.0116,0;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;6.9348,-6.9989,0;5.2013,-8.0116,0;2.2321,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;5.1962,-4.5012,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4974,-5.2462,0;3.8982,-6.7545,0;.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;7.3667,-6.747,0;5.6346,-8.261,0;1.9821,-2.701,0;

Duplicates ChEBI183366_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183366_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183366_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183366_s0.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	OAGXTVOZBKKJKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.6889
PSA	97.99
MR	92.1678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.20995
PM7_Total_Energy_ev	-4107.53611
PM7_Electronic_Energy_ev	-28087.55033
PM7_Dipole_Debye	3.38469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	374.21
PM7_COSMO_Volue_cubic_ang	406.25
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.3244001162790697
OPENEYE_Name	(5~{S})-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one
SMILES	c1cc(ccc1CCC(=O)CC(CCc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(c(c1)O)O
InChI	1/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2
InChI_3D	1S/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2/t17-/m0/s1
AuxInfo	1/0/N:1,2,14,15,3,4,5,16,18,6,7,17,8,9,10,13,19,11,12,21,20,24,22,23/E:(1,2)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s13s14;s13;s15;s17s18;d13;s10;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;5.1969,-5.0012,0;-.8675,1.5027,0;.8675,1.5027,0;6.0651,-5.4975,0;4.3316,-6.5052,0;;4.3301,-5.5,0;0,2.0104,0;6.0666,-6.5027,0;5.1998,-7.0116,0;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;6.9348,-6.9989,0;5.2013,-8.0116,0;2.2321,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;5.1962,-4.5012,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4974,-5.2462,0;3.8982,-6.7545,0;.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;7.3667,-6.747,0;5.6346,-8.261,0;1.9821,-2.701,0;
Duplicates	ChEBI183366_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183366_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183366_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183366_s0.sdf