CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181232_s0 (96863)

Formula C₁₃H₂₂O₃

MW 226.32

InChIKey SYVFGLXUEAXFAP-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 2

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 3.22

logP 2.5795

PSA 46.53

MR 64.5018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.09844

PM7_Total_Energy_ev -2780.10985

PM7_Electronic_Energy_ev -17446.79024

PM7_Dipole_Debye 6.64509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 287.04

PM7_COSMO_Volue_cubic_ang 304.24

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 3.047287146046889

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

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

Canonical_SMILES CC[C@](CCCCC[C@@H]1C=CC(=O)O1)(O)C

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

InChI_3D 1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13-/m1/s1

AuxInfo 1/0/N:5,6,8,10,9,11,7,2,1,12,4,3,13,14,16,15/rA:38cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s4;s5;s7;s9;s10;s11;s6s8s12;d3;s3s4;s13;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.616,-2.3148,0;6.382,-2.411,0;2.2261,.5435,0;7.7032,-1.9065,0;3.139,.1352,0;4.0518,-.2732,0;4.9646,-.6815,0;5.8775,-1.0898,0;6.7903,-1.4981,0;-1.2577,1.2604,0;.5008,1.5426,0;7.1986,-.5853,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;8.4118,-2.7712,0;8.8202,-1.8584,0;9.0724,-2.519,0;5.9256,-2.2068,0;6.8384,-2.6151,0;6.1778,-2.8674,0;2.022,.0871,0;2.4303,.9999,0;7.9073,-1.4501,0;7.499,-2.3629,0;3.3431,.5916,0;2.9348,-.3213,0;3.8476,-.7296,0;4.256,.1832,0;4.7605,-1.1379,0;5.1688,-.2251,0;5.6733,-1.5462,0;6.0816,-.6334,0;7.696,-.5339,0;

Duplicates ChEBI181232_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181232_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181232_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181232_s0.sdf

Formula	C₁₃H₂₂O₃
MW	226.32
InChIKey	SYVFGLXUEAXFAP-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	2
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	3.22
logP	2.5795
PSA	46.53
MR	64.5018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.09844
PM7_Total_Energy_ev	-2780.10985
PM7_Electronic_Energy_ev	-17446.79024
PM7_Dipole_Debye	6.64509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	287.04
PM7_COSMO_Volue_cubic_ang	304.24
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	3.047287146046889
OPENEYE_Name	(2~{R})-2-[(6~{R})-6-hydroxy-6-methyl-octyl]-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)CCCCCC(C)(CC)O
Canonical_SMILES	CC[C@](CCCCC[C@@H]1C=CC(=O)O1)(O)C
InChI	1/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3
InChI_3D	1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13-/m1/s1
AuxInfo	1/0/N:5,6,8,10,9,11,7,2,1,12,4,3,13,14,16,15/rA:38cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s4;s5;s7;s9;s10;s11;s6s8s12;d3;s3s4;s13;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.616,-2.3148,0;6.382,-2.411,0;2.2261,.5435,0;7.7032,-1.9065,0;3.139,.1352,0;4.0518,-.2732,0;4.9646,-.6815,0;5.8775,-1.0898,0;6.7903,-1.4981,0;-1.2577,1.2604,0;.5008,1.5426,0;7.1986,-.5853,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;8.4118,-2.7712,0;8.8202,-1.8584,0;9.0724,-2.519,0;5.9256,-2.2068,0;6.8384,-2.6151,0;6.1778,-2.8674,0;2.022,.0871,0;2.4303,.9999,0;7.9073,-1.4501,0;7.499,-2.3629,0;3.3431,.5916,0;2.9348,-.3213,0;3.8476,-.7296,0;4.256,.1832,0;4.7605,-1.1379,0;5.1688,-.2251,0;5.6733,-1.5462,0;6.0816,-.6334,0;7.696,-.5339,0;
Duplicates	ChEBI181232_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181232_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181232_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181232_s0.sdf