CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194626_s0 (2537255)

Formula C₂₁H₂₈O₄

MW 344.45

InChIKey GQYGSNOQSYKTSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.1159

PSA 58.92

MR 100.906

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.46927

PM7_Total_Energy_ev -4138.6046

PM7_Electronic_Energy_ev -34695.9171

PM7_Dipole_Debye 4.06927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 359.79

PM7_COSMO_Volue_cubic_ang 454.23

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.1568543502824857

OPENEYE_Name 3-[(3~{S})-7-(2,4-dimethoxyphenyl)-3-hydroxy-heptyl]phenol

SMILES c1cc(cc(c1)O)CCC(CCCCc2ccc(cc2OC)OC)O

Canonical_SMILES COc1cc(OC)ccc1CCCC[C@@H](CCc1cccc(c1)O)O

InChI 1/C21H28O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,18,22-23H,3-4,7-8,10,12H2,1-2H3

InChI_3D 1S/C21H28O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,18,22-23H,3-4,7-8,10,12H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:13,14,18,19,1,2,16,20,4,15,3,17,5,6,7,8,9,21,10,11,12,23,22,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;;;s8;s9;s15;s16;s18;s19;s17s20;s10;s21;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:-.8675,.4975,0;;7.3508,3.9648,0;-.8675,1.5027,0;7.8521,4.8301,0;.8675,1.5027,0;6.3533,5.7042,0;.8675,.4975,0;6.3456,3.9692,0;0,2.0104,0;7.3584,5.6998,0;5.8417,4.8389,0;7.3686,7.4318,0;4.3379,3.9795,0;1.7328,-.0038,0;5.4684,2.4549,0;2.5981,-.505,0;4.9672,1.5896,0;4.4659,.7243,0;3.9647,-.141,0;3.4634,-1.0063,0;0,3.0104,0;2.9621,-1.8716,0;7.8635,6.5628,0;4.8418,4.8433,0;-1.3001,.2469,0;0,-.5,0;7.5995,3.531,0;-1.3012,1.7514,0;8.3521,4.8279,0;1.3012,1.7514,0;6.1064,6.139,0;6.9341,7.1843,0;7.803,7.6792,0;7.1211,7.8663,0;4.7699,3.7276,0;3.906,4.2314,0;4.086,3.5476,0;1.9834,.4289,0;1.4822,-.4364,0;5.9011,2.2043,0;5.0358,2.7056,0;2.8487,-.0724,0;2.3475,-.9377,0;5.3998,1.339,0;4.5345,1.8403,0;4.8986,.4737,0;4.0333,.975,0;4.3973,-.3916,0;3.532,.1097,0;3.896,-1.2569,0;-.433,3.2604,0;3.2115,-2.3049,0;

Duplicates CHEMBL5194626_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194626_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194626_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194626_s0.sdf

Formula	C₂₁H₂₈O₄
MW	344.45
InChIKey	GQYGSNOQSYKTSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.1159
PSA	58.92
MR	100.906
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.46927
PM7_Total_Energy_ev	-4138.6046
PM7_Electronic_Energy_ev	-34695.9171
PM7_Dipole_Debye	4.06927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	359.79
PM7_COSMO_Volue_cubic_ang	454.23
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.1568543502824857
OPENEYE_Name	3-[(3~{S})-7-(2,4-dimethoxyphenyl)-3-hydroxy-heptyl]phenol
SMILES	c1cc(cc(c1)O)CCC(CCCCc2ccc(cc2OC)OC)O
Canonical_SMILES	COc1cc(OC)ccc1CCCC[C@@H](CCc1cccc(c1)O)O
InChI	1/C21H28O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,18,22-23H,3-4,7-8,10,12H2,1-2H3
InChI_3D	1S/C21H28O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,18,22-23H,3-4,7-8,10,12H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:13,14,18,19,1,2,16,20,4,15,3,17,5,6,7,8,9,21,10,11,12,23,22,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;;;s8;s9;s15;s16;s18;s19;s17s20;s10;s21;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:-.8675,.4975,0;;7.3508,3.9648,0;-.8675,1.5027,0;7.8521,4.8301,0;.8675,1.5027,0;6.3533,5.7042,0;.8675,.4975,0;6.3456,3.9692,0;0,2.0104,0;7.3584,5.6998,0;5.8417,4.8389,0;7.3686,7.4318,0;4.3379,3.9795,0;1.7328,-.0038,0;5.4684,2.4549,0;2.5981,-.505,0;4.9672,1.5896,0;4.4659,.7243,0;3.9647,-.141,0;3.4634,-1.0063,0;0,3.0104,0;2.9621,-1.8716,0;7.8635,6.5628,0;4.8418,4.8433,0;-1.3001,.2469,0;0,-.5,0;7.5995,3.531,0;-1.3012,1.7514,0;8.3521,4.8279,0;1.3012,1.7514,0;6.1064,6.139,0;6.9341,7.1843,0;7.803,7.6792,0;7.1211,7.8663,0;4.7699,3.7276,0;3.906,4.2314,0;4.086,3.5476,0;1.9834,.4289,0;1.4822,-.4364,0;5.9011,2.2043,0;5.0358,2.7056,0;2.8487,-.0724,0;2.3475,-.9377,0;5.3998,1.339,0;4.5345,1.8403,0;4.8986,.4737,0;4.0333,.975,0;4.3973,-.3916,0;3.532,.1097,0;3.896,-1.2569,0;-.433,3.2604,0;3.2115,-2.3049,0;
Duplicates	CHEMBL5194626_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194626_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194626_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194626_s0.sdf