CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181477_s0 (97013)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey RFEPDQFPTNCOBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

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 2.72

logP 2.1894

PSA 46.53

MR 59.6948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.98916

PM7_Total_Energy_ev -2630.2393

PM7_Electronic_Energy_ev -15828.70788

PM7_Dipole_Debye 4.53523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 271.4

PM7_COSMO_Volue_cubic_ang 284.53

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 10.018

PM7_Global_Hardness_ev 5.009

PM7_Global_Softness_ev 0.19964064683569574

PM7_Chemical_Potential_ev -5.572

PM7_Electronigativity_ev 5.572

PM7_Back_Donation_Energy_ev -1.25225

PM7_Electrophilicity_ev 3.099139948093432

OPENEYE_Name (2~{S})-2-(6-hydroxy-6-methyl-heptyl)-2~{H}-furan-5-one

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

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

InChI 1/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3

InChI_3D 1S/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:5,6,9,8,10,7,2,1,11,4,3,12,13,15,14/E:(1,2)/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s4;s7;s8;s9;s10;s5s6s11;d3;s3s4;s12;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.5489,4.2774,0;5.9135,2.911,0;1.8142,1.8173,0;2.3151,2.6828,0;2.8161,3.5483,0;3.317,4.4138,0;4.1825,3.9128,0;5.048,3.4119,0;-1.2577,1.2604,0;.5008,1.5426,0;4.547,2.5464,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;5.1161,4.5279,0;5.9816,4.027,0;5.7994,4.7102,0;6.1639,3.3438,0;6.3462,2.6605,0;5.663,2.4783,0;1.3815,2.0678,0;2.247,1.5668,0;1.8824,2.9332,0;2.7479,2.4323,0;2.3833,3.7987,0;3.2488,3.2978,0;3.5674,4.8465,0;2.8842,4.6642,0;4.4329,4.3456,0;3.932,3.4801,0;4.7966,2.1132,0;

Duplicates ChEBI181477_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181477_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181477_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181477_s0.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	RFEPDQFPTNCOBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
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	2.72
logP	2.1894
PSA	46.53
MR	59.6948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.98916
PM7_Total_Energy_ev	-2630.2393
PM7_Electronic_Energy_ev	-15828.70788
PM7_Dipole_Debye	4.53523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	271.4
PM7_COSMO_Volue_cubic_ang	284.53
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	10.018
PM7_Global_Hardness_ev	5.009
PM7_Global_Softness_ev	0.19964064683569574
PM7_Chemical_Potential_ev	-5.572
PM7_Electronigativity_ev	5.572
PM7_Back_Donation_Energy_ev	-1.25225
PM7_Electrophilicity_ev	3.099139948093432
OPENEYE_Name	(2~{S})-2-(6-hydroxy-6-methyl-heptyl)-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)CCCCCC(C)(C)O
Canonical_SMILES	O=C1C=C[C@@H](O1)CCCCCC(O)(C)C
InChI	1/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3
InChI_3D	1S/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:5,6,9,8,10,7,2,1,11,4,3,12,13,15,14/E:(1,2)/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s4;s7;s8;s9;s10;s5s6s11;d3;s3s4;s12;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.5489,4.2774,0;5.9135,2.911,0;1.8142,1.8173,0;2.3151,2.6828,0;2.8161,3.5483,0;3.317,4.4138,0;4.1825,3.9128,0;5.048,3.4119,0;-1.2577,1.2604,0;.5008,1.5426,0;4.547,2.5464,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;5.1161,4.5279,0;5.9816,4.027,0;5.7994,4.7102,0;6.1639,3.3438,0;6.3462,2.6605,0;5.663,2.4783,0;1.3815,2.0678,0;2.247,1.5668,0;1.8824,2.9332,0;2.7479,2.4323,0;2.3833,3.7987,0;3.2488,3.2978,0;3.5674,4.8465,0;2.8842,4.6642,0;4.4329,4.3456,0;3.932,3.4801,0;4.7966,2.1132,0;
Duplicates	ChEBI181477_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181477_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181477_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181477_s0.sdf