CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181285_s0 (96893)

Formula C₁₃H₂₂O₃

MW 226.32

InChIKey AEPMKZIOUKHDOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.4354

PSA 46.53

MR 64.4638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.83275

PM7_Total_Energy_ev -2779.90557

PM7_Electronic_Energy_ev -17736.02739

PM7_Dipole_Debye 4.52963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.412

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 285.27

PM7_COSMO_Volue_cubic_ang 307.57

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 10.412

PM7_Energy_Gap_ev 9.8

PM7_Global_Hardness_ev 4.9

PM7_Global_Softness_ev 0.20408163265306123

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -1.225

PM7_Electrophilicity_ev 3.100218775510204

OPENEYE_Name (2~{S})-2-[(6~{R},7~{R})-7-hydroxy-6-methyl-octyl]-2~{H}-furan-5-one

SMILES C1=CC(OC1=O)CCCCCC(C)C(C)O

Canonical_SMILES O=C1C=C[C@@H](O1)CCCCC[C@H]([C@H](O)C)C

InChI 1/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3

InChI_3D 1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3/t10-,11-,12+/m1/s1

AuxInfo 1/0/N:5,6,9,10,8,11,7,2,1,12,13,4,3,16,14,15/rA:38cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s4;s7;s8;s9;s10;s5s11;s6s12;d3;s3s4;s13;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.829,7.2948,0;5.6964,8.5249,0;2.1899,2.4664,0;2.6908,3.3319,0;3.1918,4.1974,0;3.6927,5.0629,0;4.1936,5.9284,0;4.6945,6.7939,0;5.1954,7.6594,0;-1.2577,1.2604,0;.5008,1.5426,0;6.0609,7.1584,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;4.0795,7.7275,0;3.5786,6.8621,0;3.3963,7.5453,0;5.2636,8.7753,0;6.1291,8.2744,0;5.9468,8.9576,0;2.6227,2.216,0;1.7572,2.7169,0;3.1236,3.0814,0;2.2581,3.5824,0;3.6245,3.9469,0;2.759,4.4479,0;4.1254,4.8124,0;3.2599,5.3134,0;4.6263,5.6779,0;3.7609,6.1788,0;5.1273,6.5434,0;4.7627,7.9098,0;6.4942,7.408,0;

Duplicates ChEBI181285_s0;ChEBI188663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181285_s0.sdf

Formula	C₁₃H₂₂O₃
MW	226.32
InChIKey	AEPMKZIOUKHDOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.4354
PSA	46.53
MR	64.4638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.83275
PM7_Total_Energy_ev	-2779.90557
PM7_Electronic_Energy_ev	-17736.02739
PM7_Dipole_Debye	4.52963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.412
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	285.27
PM7_COSMO_Volue_cubic_ang	307.57
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	10.412
PM7_Energy_Gap_ev	9.8
PM7_Global_Hardness_ev	4.9
PM7_Global_Softness_ev	0.20408163265306123
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-1.225
PM7_Electrophilicity_ev	3.100218775510204
OPENEYE_Name	(2~{S})-2-[(6~{R},7~{R})-7-hydroxy-6-methyl-octyl]-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)CCCCCC(C)C(C)O
Canonical_SMILES	O=C1C=C[C@@H](O1)CCCCC[C@H]([C@H](O)C)C
InChI	1/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3
InChI_3D	1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3/t10-,11-,12+/m1/s1
AuxInfo	1/0/N:5,6,9,10,8,11,7,2,1,12,13,4,3,16,14,15/rA:38cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s4;s7;s8;s9;s10;s5s11;s6s12;d3;s3s4;s13;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.829,7.2948,0;5.6964,8.5249,0;2.1899,2.4664,0;2.6908,3.3319,0;3.1918,4.1974,0;3.6927,5.0629,0;4.1936,5.9284,0;4.6945,6.7939,0;5.1954,7.6594,0;-1.2577,1.2604,0;.5008,1.5426,0;6.0609,7.1584,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;4.0795,7.7275,0;3.5786,6.8621,0;3.3963,7.5453,0;5.2636,8.7753,0;6.1291,8.2744,0;5.9468,8.9576,0;2.6227,2.216,0;1.7572,2.7169,0;3.1236,3.0814,0;2.2581,3.5824,0;3.6245,3.9469,0;2.759,4.4479,0;4.1254,4.8124,0;3.2599,5.3134,0;4.6263,5.6779,0;3.7609,6.1788,0;5.1273,6.5434,0;4.7627,7.9098,0;6.4942,7.408,0;
Duplicates	ChEBI181285_s0;ChEBI188663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181285_s0.sdf