CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181853 (97241)

Formula C₁₆H₂₆O₄

MW 282.38

InChIKey INHVGPIPHZJQOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.4746

PSA 66.76

MR 77.9326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.0669

PM7_Total_Energy_ev -3498.25652

PM7_Electronic_Energy_ev -25282.1324

PM7_Dipole_Debye 4.6293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 331.46

PM7_COSMO_Volue_cubic_ang 362.18

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 9.26

PM7_Global_Hardness_ev 4.63

PM7_Global_Softness_ev 0.2159827213822894

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.1575

PM7_Electrophilicity_ev 2.3290211663066955

OPENEYE_Name (2~{S},8~{R})-8-hydroxy-2-[(1~{S})-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one

SMILES C12=C(C(CCC1=O)O)OC(CC2)C(CCCCCC)O

Canonical_SMILES CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@H](O)CCC2=O)O

InChI 1/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3

InChI_3D 1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1

AuxInfo 1/0/N:10,11,12,13,14,15,4,5,7,6,1,3,16,8,9,2,17,20,19,18/rA:46cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;s4;s5;s2s7;s6;;s10;s11;s12;s13;s14;s9s15;d3;s2s9;s8;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;/rC:1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;;3.4761,-.0036,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;5.8892,7.5748,0;5.5446,6.636,0;5.2001,5.6973,0;4.8556,4.7585,0;4.511,3.8197,0;4.1665,2.8809,0;3.8219,1.9422,0;.8675,-1.4978,0;2.6052,1.5109,0;-.2599,2.8519,0;4.7607,1.5976,0;2.9228,-.8872,0;2.2803,-.8855,0;-.1701,-.4702,0;-.4925,.0863,0;3.9687,.0821,0;3.6456,-.474,0;-.4922,.9179,0;-.1729,1.4749,0;1.19,1.8963,0;3.9696,.9156,0;5.4198,7.7471,0;6.3586,7.4025,0;6.0614,8.0442,0;6.014,6.4638,0;5.0752,6.8083,0;5.6695,5.525,0;4.7307,5.8695,0;4.3862,4.9308,0;5.3249,4.5862,0;4.0416,3.992,0;4.9804,3.6474,0;3.6971,3.0532,0;4.6359,2.7087,0;3.3526,2.1144,0;-.0899,3.3221,0;4.8462,1.105,0;

Duplicates ChEBI181853

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181853.sdf

Formula	C₁₆H₂₆O₄
MW	282.38
InChIKey	INHVGPIPHZJQOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.4746
PSA	66.76
MR	77.9326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.0669
PM7_Total_Energy_ev	-3498.25652
PM7_Electronic_Energy_ev	-25282.1324
PM7_Dipole_Debye	4.6293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	331.46
PM7_COSMO_Volue_cubic_ang	362.18
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	9.26
PM7_Global_Hardness_ev	4.63
PM7_Global_Softness_ev	0.2159827213822894
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.1575
PM7_Electrophilicity_ev	2.3290211663066955
OPENEYE_Name	(2~{S},8~{R})-8-hydroxy-2-[(1~{S})-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES	C12=C(C(CCC1=O)O)OC(CC2)C(CCCCCC)O
Canonical_SMILES	CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@H](O)CCC2=O)O
InChI	1/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3
InChI_3D	1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1
AuxInfo	1/0/N:10,11,12,13,14,15,4,5,7,6,1,3,16,8,9,2,17,20,19,18/rA:46cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;s4;s5;s2s7;s6;;s10;s11;s12;s13;s14;s9s15;d3;s2s9;s8;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;/rC:1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;;3.4761,-.0036,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;5.8892,7.5748,0;5.5446,6.636,0;5.2001,5.6973,0;4.8556,4.7585,0;4.511,3.8197,0;4.1665,2.8809,0;3.8219,1.9422,0;.8675,-1.4978,0;2.6052,1.5109,0;-.2599,2.8519,0;4.7607,1.5976,0;2.9228,-.8872,0;2.2803,-.8855,0;-.1701,-.4702,0;-.4925,.0863,0;3.9687,.0821,0;3.6456,-.474,0;-.4922,.9179,0;-.1729,1.4749,0;1.19,1.8963,0;3.9696,.9156,0;5.4198,7.7471,0;6.3586,7.4025,0;6.0614,8.0442,0;6.014,6.4638,0;5.0752,6.8083,0;5.6695,5.525,0;4.7307,5.8695,0;4.3862,4.9308,0;5.3249,4.5862,0;4.0416,3.992,0;4.9804,3.6474,0;3.6971,3.0532,0;4.6359,2.7087,0;3.3526,2.1144,0;-.0899,3.3221,0;4.8462,1.105,0;
Duplicates	ChEBI181853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181853.sdf