CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109642_t1 (10372)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey CSJFWMQFHHPXCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 6.6632

PSA 70.67

MR 105.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.18768

PM7_Total_Energy_ev -4247.68459

PM7_Electronic_Energy_ev -31112.08772

PM7_Dipole_Debye 3.82167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 454.43

PM7_COSMO_Volue_cubic_ang 478.79

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.3678441016024547

OPENEYE_Name 1-(2,4-dihydroxy-5-methyl-3-furyl)hexadecan-1-one

SMILES c1(c(oc(c1O)C)O)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(c1O)C

InChI 1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23-24H,3-16H2,1-2H3

InChI_3D 1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23-24H,3-16H2,1-2H3

AuxInfo 1/0/N:7,6,9,11,13,15,17,19,21,20,18,16,14,12,10,8,5,4,1,3,2,23,22,25,24/rA:61nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;s5;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s3;d4;s2s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;2.2648,1.2595,0;-15.5046,.7793,0;-1.5832,-.7024,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.2577,1.2604,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;2.0856,-.7581,0;-1.6291,.9257,0;

Duplicates CHEMBL109642_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t1.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	CSJFWMQFHHPXCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	6.6632
PSA	70.67
MR	105.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.18768
PM7_Total_Energy_ev	-4247.68459
PM7_Electronic_Energy_ev	-31112.08772
PM7_Dipole_Debye	3.82167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	454.43
PM7_COSMO_Volue_cubic_ang	478.79
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.3678441016024547
OPENEYE_Name	1-(2,4-dihydroxy-5-methyl-3-furyl)hexadecan-1-one
SMILES	c1(c(oc(c1O)C)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)c1c(O)oc(c1O)C
InChI	1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23-24H,3-16H2,1-2H3
InChI_3D	1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23-24H,3-16H2,1-2H3
AuxInfo	1/0/N:7,6,9,11,13,15,17,19,21,20,18,16,14,12,10,8,5,4,1,3,2,23,22,25,24/rA:61nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;s5;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s3;d4;s2s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;2.2648,1.2595,0;-15.5046,.7793,0;-1.5832,-.7024,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.2577,1.2604,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;2.0856,-.7581,0;-1.6291,.9257,0;
Duplicates	CHEMBL109642_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t1.sdf