CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185391 (2527175)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey JNKIJIABHNAZGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3155

PSA 46.53

MR 93.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.02614

PM7_Total_Energy_ev -3666.60871

PM7_Electronic_Energy_ev -29124.06704

PM7_Dipole_Debye 3.7451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 330.14

PM7_COSMO_Volue_cubic_ang 410.87

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.159606929377906

OPENEYE_Name 7-(3-hydroxyphenyl)-1-(4-methoxyphenyl)heptan-3-one

SMILES c1cc(cc(c1)O)CCCCC(=O)CCc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CCC(=O)CCCCc1cccc(c1)O

InChI 1/C20H24O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h4,6,8,10-11,13-15,22H,2-3,5,7,9,12H2,1H3

InChI_3D 1S/C20H24O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h4,6,8,10-11,13-15,22H,2-3,5,7,9,12H2,1H3

AuxInfo 1/0/N:14,19,20,1,16,2,18,5,15,3,4,17,6,7,8,9,10,13,12,11,21,22,23/E:(10,11)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;;;s9;s10;s13s15;s13;s16;s18s19;d13;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-.8675,.4975,0;;6.0564,-5.5075,0;4.3214,-5.505,0;-.8675,1.5027,0;6.055,-6.5127,0;4.32,-6.5102,0;.8675,1.5027,0;5.1896,-5.0088,0;.8675,.4975,0;5.1867,-7.0192,0;0,2.0104,0;5.194,-2.0088,0;6.0506,-8.5204,0;5.1911,-4.0088,0;1.7328,-.0038,0;5.1925,-3.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;6.0607,-1.51,0;0,3.0104,0;5.1853,-8.0192,0;-1.3001,.2469,0;0,-.5,0;6.4894,-5.2575,0;3.8891,-5.2538,0;-1.3012,1.7514,0;6.4884,-6.7621,0;3.8859,-6.7583,0;1.3012,1.7514,0;6.3012,-8.0878,0;5.7999,-8.9531,0;6.4832,-8.7711,0;4.6911,-4.0081,0;5.6911,-4.0095,0;1.9834,.4289,0;1.4822,-.4364,0;5.6925,-3.0095,0;4.6925,-3.0081,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-.433,3.2604,0;

Duplicates CHEMBL5185391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185391.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	JNKIJIABHNAZGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3155
PSA	46.53
MR	93.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.02614
PM7_Total_Energy_ev	-3666.60871
PM7_Electronic_Energy_ev	-29124.06704
PM7_Dipole_Debye	3.7451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	330.14
PM7_COSMO_Volue_cubic_ang	410.87
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.159606929377906
OPENEYE_Name	7-(3-hydroxyphenyl)-1-(4-methoxyphenyl)heptan-3-one
SMILES	c1cc(cc(c1)O)CCCCC(=O)CCc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CCC(=O)CCCCc1cccc(c1)O
InChI	1/C20H24O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h4,6,8,10-11,13-15,22H,2-3,5,7,9,12H2,1H3
InChI_3D	1S/C20H24O3/c1-23-20-13-10-16(11-14-20)9-12-18(21)7-3-2-5-17-6-4-8-19(22)15-17/h4,6,8,10-11,13-15,22H,2-3,5,7,9,12H2,1H3
AuxInfo	1/0/N:14,19,20,1,16,2,18,5,15,3,4,17,6,7,8,9,10,13,12,11,21,22,23/E:(10,11)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;;;s9;s10;s13s15;s13;s16;s18s19;d13;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-.8675,.4975,0;;6.0564,-5.5075,0;4.3214,-5.505,0;-.8675,1.5027,0;6.055,-6.5127,0;4.32,-6.5102,0;.8675,1.5027,0;5.1896,-5.0088,0;.8675,.4975,0;5.1867,-7.0192,0;0,2.0104,0;5.194,-2.0088,0;6.0506,-8.5204,0;5.1911,-4.0088,0;1.7328,-.0038,0;5.1925,-3.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;6.0607,-1.51,0;0,3.0104,0;5.1853,-8.0192,0;-1.3001,.2469,0;0,-.5,0;6.4894,-5.2575,0;3.8891,-5.2538,0;-1.3012,1.7514,0;6.4884,-6.7621,0;3.8859,-6.7583,0;1.3012,1.7514,0;6.3012,-8.0878,0;5.7999,-8.9531,0;6.4832,-8.7711,0;4.6911,-4.0081,0;5.6911,-4.0095,0;1.9834,.4289,0;1.4822,-.4364,0;5.6925,-3.0095,0;4.6925,-3.0081,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-.433,3.2604,0;
Duplicates	CHEMBL5185391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185391.sdf