CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181819_s0 (97222)

Formula C₁₉H₃₀O₄

MW 322.44

InChIKey LPIOEJKQFMDVFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.1011

PSA 77.76

MR 94.4998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.66049

PM7_Total_Energy_ev -3921.49833

PM7_Electronic_Energy_ev -27595.32075

PM7_Dipole_Debye 2.72782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 404.99

PM7_COSMO_Volue_cubic_ang 434.54

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.19

PM7_Global_Hardness_ev 4.595

PM7_Global_Softness_ev 0.2176278563656148

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.14875

PM7_Electrophilicity_ev 2.529057780195865

OPENEYE_Name (12~{R})-1-(3,5-dihydroxyphenyl)-12-hydroxy-tridecan-2-one

SMILES c1c(cc(cc1O)O)CC(=O)CCCCCCCCCC(C)O

Canonical_SMILES C[C@H](CCCCCCCCCC(=O)Cc1cc(O)cc(c1)O)O

InChI 1/C19H30O4/c1-15(20)9-7-5-3-2-4-6-8-10-17(21)11-16-12-18(22)14-19(23)13-16/h12-15,20,22-23H,2-11H2,1H3

InChI_3D 1S/C19H30O4/c1-15(20)9-7-5-3-2-4-6-8-10-17(21)11-16-12-18(22)14-19(23)13-16/h12-15,20,22-23H,2-11H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:8,14,15,13,16,12,17,11,18,10,9,1,2,3,19,4,7,5,6,23,20,21,22/E:(12,13)(18,19)(22,23)/rA:53cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s8s18;d7;s5;s6;s19;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-12.1323,4.9812,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-4.3316,.4925,0;-5.1983,.9912,0;-6.0651,1.49,0;-6.9318,1.9887,0;-7.7986,2.4874,0;-8.6653,2.9862,0;-9.5321,3.4849,0;-10.3988,3.9837,0;-11.2656,4.4824,0;-2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;-10.7669,5.3492,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.3817,4.5478,0;-11.883,5.4145,0;-12.5657,5.2305,0;-1.9834,.4289,0;-1.4822,-.4364,0;-3.2155,.4271,0;-3.7142,-.4396,0;-4.0822,.9258,0;-4.581,.0591,0;-5.4477,.5578,0;-4.949,1.4246,0;-6.3145,1.0566,0;-5.8157,1.9233,0;-7.1812,1.5553,0;-6.6825,2.4221,0;-8.048,2.0541,0;-7.5492,2.9208,0;-8.9147,2.5528,0;-8.416,3.4196,0;-9.7815,3.0516,0;-9.2827,3.9183,0;-10.6482,3.5503,0;-10.1495,4.417,0;-11.515,4.049,0;2.1662,.2456,0;-.433,3.2604,0;-11.0175,5.7818,0;

Duplicates ChEBI181819_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181819_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181819_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181819_s0.sdf

Formula	C₁₉H₃₀O₄
MW	322.44
InChIKey	LPIOEJKQFMDVFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.1011
PSA	77.76
MR	94.4998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.66049
PM7_Total_Energy_ev	-3921.49833
PM7_Electronic_Energy_ev	-27595.32075
PM7_Dipole_Debye	2.72782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	404.99
PM7_COSMO_Volue_cubic_ang	434.54
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.19
PM7_Global_Hardness_ev	4.595
PM7_Global_Softness_ev	0.2176278563656148
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.14875
PM7_Electrophilicity_ev	2.529057780195865
OPENEYE_Name	(12~{R})-1-(3,5-dihydroxyphenyl)-12-hydroxy-tridecan-2-one
SMILES	c1c(cc(cc1O)O)CC(=O)CCCCCCCCCC(C)O
Canonical_SMILES	C[C@H](CCCCCCCCCC(=O)Cc1cc(O)cc(c1)O)O
InChI	1/C19H30O4/c1-15(20)9-7-5-3-2-4-6-8-10-17(21)11-16-12-18(22)14-19(23)13-16/h12-15,20,22-23H,2-11H2,1H3
InChI_3D	1S/C19H30O4/c1-15(20)9-7-5-3-2-4-6-8-10-17(21)11-16-12-18(22)14-19(23)13-16/h12-15,20,22-23H,2-11H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:8,14,15,13,16,12,17,11,18,10,9,1,2,3,19,4,7,5,6,23,20,21,22/E:(12,13)(18,19)(22,23)/rA:53cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s8s18;d7;s5;s6;s19;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-12.1323,4.9812,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-4.3316,.4925,0;-5.1983,.9912,0;-6.0651,1.49,0;-6.9318,1.9887,0;-7.7986,2.4874,0;-8.6653,2.9862,0;-9.5321,3.4849,0;-10.3988,3.9837,0;-11.2656,4.4824,0;-2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;-10.7669,5.3492,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.3817,4.5478,0;-11.883,5.4145,0;-12.5657,5.2305,0;-1.9834,.4289,0;-1.4822,-.4364,0;-3.2155,.4271,0;-3.7142,-.4396,0;-4.0822,.9258,0;-4.581,.0591,0;-5.4477,.5578,0;-4.949,1.4246,0;-6.3145,1.0566,0;-5.8157,1.9233,0;-7.1812,1.5553,0;-6.6825,2.4221,0;-8.048,2.0541,0;-7.5492,2.9208,0;-8.9147,2.5528,0;-8.416,3.4196,0;-9.7815,3.0516,0;-9.2827,3.9183,0;-10.6482,3.5503,0;-10.1495,4.417,0;-11.515,4.049,0;2.1662,.2456,0;-.433,3.2604,0;-11.0175,5.7818,0;
Duplicates	ChEBI181819_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181819_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181819_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181819_s0.sdf