CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187644 (2529566)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey QSOWUZRABDCSTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.9535

PSA 70.67

MR 90.9718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.91512

PM7_Total_Energy_ev -3798.06985

PM7_Electronic_Energy_ev -26986.92794

PM7_Dipole_Debye 6.64481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 395.73

PM7_COSMO_Volue_cubic_ang 415.51

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.795247103260252

OPENEYE_Name 3-hexyl-4-hydroxy-6-(7-hydroxyheptyl)pyran-2-one

SMILES c1c(c(c(=O)oc1CCCCCCCO)CCCCCC)O

Canonical_SMILES CCCCCCc1c(O)cc(oc1=O)CCCCCCCO

InChI 1/C18H30O4/c1-2-3-4-9-12-16-17(20)14-15(22-18(16)21)11-8-6-5-7-10-13-19/h14,19-20H,2-13H2,1H3

InChI_3D 1S/C18H30O4/c1-2-3-4-9-12-16-17(20)14-15(22-18(16)21)11-8-6-5-7-10-13-19/h14,19-20H,2-13H2,1H3

AuxInfo 1/0/N:6,9,12,13,15,14,16,11,10,17,8,7,18,1,4,2,3,5,22,21,19,20/rA:52nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s2;s4;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;d5;s4s5;s3;s18;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;1.7328,-.0038,0;-1.735,2.0001,0;5.194,-2.0088,0;2.5981,-.505,0;-2.6025,2.4976,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-3.47,2.995,0;-4.3375,3.4925,0;-5.205,3.9899,0;-6.0725,4.4874,0;-6.94,4.9848,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-7.8075,5.4822,0;-1.3001,.2469,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.8512,2.0638,0;-2.3538,2.9313,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-5.4537,3.5562,0;-4.9563,4.4237,0;-6.3212,4.0536,0;-5.8238,4.9211,0;-7.1887,4.5511,0;-6.6913,5.4185,0;.433,-1.25,0;-8.2397,5.231,0;

Duplicates CHEMBL5187644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187644.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	QSOWUZRABDCSTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.9535
PSA	70.67
MR	90.9718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.91512
PM7_Total_Energy_ev	-3798.06985
PM7_Electronic_Energy_ev	-26986.92794
PM7_Dipole_Debye	6.64481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	395.73
PM7_COSMO_Volue_cubic_ang	415.51
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.795247103260252
OPENEYE_Name	3-hexyl-4-hydroxy-6-(7-hydroxyheptyl)pyran-2-one
SMILES	c1c(c(c(=O)oc1CCCCCCCO)CCCCCC)O
Canonical_SMILES	CCCCCCc1c(O)cc(oc1=O)CCCCCCCO
InChI	1/C18H30O4/c1-2-3-4-9-12-16-17(20)14-15(22-18(16)21)11-8-6-5-7-10-13-19/h14,19-20H,2-13H2,1H3
InChI_3D	1S/C18H30O4/c1-2-3-4-9-12-16-17(20)14-15(22-18(16)21)11-8-6-5-7-10-13-19/h14,19-20H,2-13H2,1H3
AuxInfo	1/0/N:6,9,12,13,15,14,16,11,10,17,8,7,18,1,4,2,3,5,22,21,19,20/rA:52nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s2;s4;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;d5;s4s5;s3;s18;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;1.7328,-.0038,0;-1.735,2.0001,0;5.194,-2.0088,0;2.5981,-.505,0;-2.6025,2.4976,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-3.47,2.995,0;-4.3375,3.4925,0;-5.205,3.9899,0;-6.0725,4.4874,0;-6.94,4.9848,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-7.8075,5.4822,0;-1.3001,.2469,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.8512,2.0638,0;-2.3538,2.9313,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-5.4537,3.5562,0;-4.9563,4.4237,0;-6.3212,4.0536,0;-5.8238,4.9211,0;-7.1887,4.5511,0;-6.6913,5.4185,0;.433,-1.25,0;-8.2397,5.231,0;
Duplicates	CHEMBL5187644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187644.sdf