CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181488_s0 (97020)

Formula C₂₁H₂₆O₅

MW 358.43

InChIKey HLPXMGYELYMAQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.0807

PSA 86.99

MR 101.705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.49793

PM7_Total_Energy_ev -4407.59347

PM7_Electronic_Energy_ev -36602.27217

PM7_Dipole_Debye 2.15652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 354.94

PM7_COSMO_Volue_cubic_ang 460.09

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.3020754570541566

OPENEYE_Name [(1~{S})-5-(3,4-dihydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl] acetate

SMILES c1cc(ccc1CCC(CCCCc2ccc(c(c2)O)O)OC(=O)C)O

Canonical_SMILES CC(=O)O[C@H](CCc1ccc(cc1)O)CCCCc1ccc(c(c1)O)O

InChI 1/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3

InChI_3D 1S/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:14,18,19,16,20,1,2,15,3,4,5,17,6,7,13,8,9,10,21,11,12,22,23,24,25,26/E:(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s13;s8;s9;s15;s16;s18;s19;s17s20;d13;s10;s11;s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;5.5013,-3.8653,0;-.8675,1.5027,0;.8675,1.5027,0;6.5013,-3.8697,0;5.5039,-2.1302,0;;5,-3,0;0,2.0104,0;7.0052,-2.9999,0;6.509,-2.1257,0;-.866,-4.5,0;-.866,-5.5,0;0,-1,0;4,-3,0;0,-2,0;3,-3,0;2,-3,0;1,-3,0;0,-3,0;-1.7321,-4,0;0,3.0104,0;8.0051,-3.0043,0;7.0103,-1.2604,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;5.2506,-4.298,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.75,-4.3034,0;5.2532,-1.6976,0;-1.366,-5.5,0;-.366,-5.5,0;-.866,-6,0;.5,-1,0;-.5,-1,0;4,-2.5,0;4,-3.5,0;-.5,-2,0;.5,-2,0;3,-2.5,0;3,-3.5,0;2,-2.5,0;2,-3.5,0;1,-2.5,0;1,-3.5,0;-.5,-3,0;-.433,3.2604,0;8.2532,-3.4384,0;7.5103,-1.2612,0;

Duplicates ChEBI181488_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181488_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181488_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181488_s0.sdf

Formula	C₂₁H₂₆O₅
MW	358.43
InChIKey	HLPXMGYELYMAQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.0807
PSA	86.99
MR	101.705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.49793
PM7_Total_Energy_ev	-4407.59347
PM7_Electronic_Energy_ev	-36602.27217
PM7_Dipole_Debye	2.15652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	354.94
PM7_COSMO_Volue_cubic_ang	460.09
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.3020754570541566
OPENEYE_Name	[(1~{S})-5-(3,4-dihydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl] acetate
SMILES	c1cc(ccc1CCC(CCCCc2ccc(c(c2)O)O)OC(=O)C)O
Canonical_SMILES	CC(=O)O[C@H](CCc1ccc(cc1)O)CCCCc1ccc(c(c1)O)O
InChI	1/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3
InChI_3D	1S/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:14,18,19,16,20,1,2,15,3,4,5,17,6,7,13,8,9,10,21,11,12,22,23,24,25,26/E:(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s13;s8;s9;s15;s16;s18;s19;s17s20;d13;s10;s11;s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;5.5013,-3.8653,0;-.8675,1.5027,0;.8675,1.5027,0;6.5013,-3.8697,0;5.5039,-2.1302,0;;5,-3,0;0,2.0104,0;7.0052,-2.9999,0;6.509,-2.1257,0;-.866,-4.5,0;-.866,-5.5,0;0,-1,0;4,-3,0;0,-2,0;3,-3,0;2,-3,0;1,-3,0;0,-3,0;-1.7321,-4,0;0,3.0104,0;8.0051,-3.0043,0;7.0103,-1.2604,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;5.2506,-4.298,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.75,-4.3034,0;5.2532,-1.6976,0;-1.366,-5.5,0;-.366,-5.5,0;-.866,-6,0;.5,-1,0;-.5,-1,0;4,-2.5,0;4,-3.5,0;-.5,-2,0;.5,-2,0;3,-2.5,0;3,-3.5,0;2,-2.5,0;2,-3.5,0;1,-2.5,0;1,-3.5,0;-.5,-3,0;-.433,3.2604,0;8.2532,-3.4384,0;7.5103,-1.2612,0;
Duplicates	ChEBI181488_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181488_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181488_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181488_s0.sdf