CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191085_s0 (2533364)

Formula C₂₂H₃₀O₅

MW 374.48

InChIKey REDHQYGMUMUFSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.1245

PSA 68.15

MR 107.398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.68837

PM7_Total_Energy_ev -4583.12823

PM7_Electronic_Energy_ev -39035.63593

PM7_Dipole_Debye 2.97487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 394.76

PM7_COSMO_Volue_cubic_ang 482

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.0748089453172573

OPENEYE_Name 5-[(3~{S})-7-(2,5-dimethoxyphenyl)-3-hydroxy-heptyl]-2-methoxy-phenol

SMILES c1cc(c(cc1CCC(CCCCc2cc(ccc2OC)OC)O)O)OC

Canonical_SMILES COc1ccc(c(c1)CCCC[C@@H](CCc1ccc(c(c1)O)OC)O)OC

InChI 1/C22H30O5/c1-25-19-11-13-21(26-2)17(15-19)6-4-5-7-18(23)10-8-16-9-12-22(27-3)20(24)14-16/h9,11-15,18,23-24H,4-8,10H2,1-3H3

InChI_3D 1S/C22H30O5/c1-25-19-11-13-21(26-2)17(15-19)6-4-5-7-18(23)10-8-16-9-12-22(27-3)20(24)14-16/h9,11-15,18,23-24H,4-8,10H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:13,14,15,19,20,17,21,16,1,18,3,2,4,5,6,7,8,22,9,12,10,11,24,23,25,26,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s6;s3d6;s4d8;s2;s5d11;;;;s7;s8;s16;s17;s19;s20;s18s21;s12;s22;s9s13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;9.5294,-4.5099,0;8.6596,-5.0138,0;.8675,1.5027,0;8.6597,-3.0086,0;.8675,.4975,0;7.7899,-3.5125,0;9.525,-3.5099,0;7.7855,-4.5177,0;-.8675,1.5027,0;0,2.0104,0;11.2571,-3.5073,0;6.9217,-6.019,0;-2.3886,3.3732,0;1.7328,-.0038,0;6.9246,-3.0113,0;2.5981,-.505,0;6.0593,-2.51,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,3.0104,0;3.9647,-.141,0;10.3903,-3.0086,0;6.9202,-5.019,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;9.9632,-4.7586,0;8.6619,-5.5138,0;1.3012,1.7514,0;8.6596,-2.5086,0;11.0077,-3.9407,0;11.5064,-3.0739,0;11.6905,-3.7566,0;7.4217,-6.0182,0;6.4217,-6.0197,0;6.9224,-6.519,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.2128,-1.4389,0;.433,3.2604,0;3.7153,.2924,0;

Duplicates CHEMBL5191085_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191085_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191085_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191085_s0.sdf

Formula	C₂₂H₃₀O₅
MW	374.48
InChIKey	REDHQYGMUMUFSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.1245
PSA	68.15
MR	107.398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.68837
PM7_Total_Energy_ev	-4583.12823
PM7_Electronic_Energy_ev	-39035.63593
PM7_Dipole_Debye	2.97487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	394.76
PM7_COSMO_Volue_cubic_ang	482
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.0748089453172573
OPENEYE_Name	5-[(3~{S})-7-(2,5-dimethoxyphenyl)-3-hydroxy-heptyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1CCC(CCCCc2cc(ccc2OC)OC)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)CCCC[C@@H](CCc1ccc(c(c1)O)OC)O)OC
InChI	1/C22H30O5/c1-25-19-11-13-21(26-2)17(15-19)6-4-5-7-18(23)10-8-16-9-12-22(27-3)20(24)14-16/h9,11-15,18,23-24H,4-8,10H2,1-3H3
InChI_3D	1S/C22H30O5/c1-25-19-11-13-21(26-2)17(15-19)6-4-5-7-18(23)10-8-16-9-12-22(27-3)20(24)14-16/h9,11-15,18,23-24H,4-8,10H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:13,14,15,19,20,17,21,16,1,18,3,2,4,5,6,7,8,22,9,12,10,11,24,23,25,26,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s6;s3d6;s4d8;s2;s5d11;;;;s7;s8;s16;s17;s19;s20;s18s21;s12;s22;s9s13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;9.5294,-4.5099,0;8.6596,-5.0138,0;.8675,1.5027,0;8.6597,-3.0086,0;.8675,.4975,0;7.7899,-3.5125,0;9.525,-3.5099,0;7.7855,-4.5177,0;-.8675,1.5027,0;0,2.0104,0;11.2571,-3.5073,0;6.9217,-6.019,0;-2.3886,3.3732,0;1.7328,-.0038,0;6.9246,-3.0113,0;2.5981,-.505,0;6.0593,-2.51,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,3.0104,0;3.9647,-.141,0;10.3903,-3.0086,0;6.9202,-5.019,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;9.9632,-4.7586,0;8.6619,-5.5138,0;1.3012,1.7514,0;8.6596,-2.5086,0;11.0077,-3.9407,0;11.5064,-3.0739,0;11.6905,-3.7566,0;7.4217,-6.0182,0;6.4217,-6.0197,0;6.9224,-6.519,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.2128,-1.4389,0;.433,3.2604,0;3.7153,.2924,0;
Duplicates	CHEMBL5191085_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191085_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191085_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191085_s0.sdf