CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182274_s0 (97468)

Formula C₁₆H₂₆O₅

MW 298.38

InChIKey YSFPWLQJKYZZEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.4454

PSA 86.99

MR 79.0944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.55154

PM7_Total_Energy_ev -3793.69222

PM7_Electronic_Energy_ev -27786.14744

PM7_Dipole_Debye 5.60762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 337.38

PM7_COSMO_Volue_cubic_ang 372.67

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 2.806966526640434

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

SMILES C12=C(C(CCC1=O)O)OC(CC2O)C(CCCCCC)O

Canonical_SMILES CCCCCC[C@@H]([C@H]1C[C@H](O)C2=C(O1)[C@@H](O)CCC2=O)O

InChI 1/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3

InChI_3D 1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12-,13-,14+/m0/s1

AuxInfo 1/0/N:10,11,12,13,14,15,4,5,6,16,3,8,7,9,1,2,21,17,20,19,18/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s4;;s1s6;s2s5;s6;;s10;s11;s12;s13;s14;s9s15;d3;s2s9;s7;s8;s16;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;.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;3.7232,-1.8474,0;-.2599,2.8519,0;4.7607,1.5976,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9179,0;-.1729,1.4749,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;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;3.5507,-2.3167,0;-.0899,3.3221,0;4.8462,1.105,0;

Duplicates ChEBI182274_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182274_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182274_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182274_s0.sdf

Formula	C₁₆H₂₆O₅
MW	298.38
InChIKey	YSFPWLQJKYZZEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.4454
PSA	86.99
MR	79.0944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.55154
PM7_Total_Energy_ev	-3793.69222
PM7_Electronic_Energy_ev	-27786.14744
PM7_Dipole_Debye	5.60762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	337.38
PM7_COSMO_Volue_cubic_ang	372.67
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	2.806966526640434
OPENEYE_Name	(2~{R},4~{S},8~{S})-4,8-dihydroxy-2-[(1~{S})-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES	C12=C(C(CCC1=O)O)OC(CC2O)C(CCCCCC)O
Canonical_SMILES	CCCCCC[C@@H]([C@H]1C[C@H](O)C2=C(O1)[C@@H](O)CCC2=O)O
InChI	1/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3
InChI_3D	1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12-,13-,14+/m0/s1
AuxInfo	1/0/N:10,11,12,13,14,15,4,5,6,16,3,8,7,9,1,2,21,17,20,19,18/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s4;;s1s6;s2s5;s6;;s10;s11;s12;s13;s14;s9s15;d3;s2s9;s7;s8;s16;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;.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;3.7232,-1.8474,0;-.2599,2.8519,0;4.7607,1.5976,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9179,0;-.1729,1.4749,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;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;3.5507,-2.3167,0;-.0899,3.3221,0;4.8462,1.105,0;
Duplicates	ChEBI182274_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182274_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182274_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182274_s0.sdf