CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189346_s0 (103589)

Formula C₁₃H₂₄O₃

MW 228.33

InChIKey RUBODPIDZMQESI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 40

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 3.06

logP 2.8035

PSA 46.53

MR 64.9758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.99787

PM7_Total_Energy_ev -2808.10307

PM7_Electronic_Energy_ev -18017.43512

PM7_Dipole_Debye 5.65047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev 0.991

PM7_COSMO_Area_square_ang 293.32

PM7_COSMO_Volue_cubic_ang 312.21

PM7_Electron_Affinity_ev -0.991

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 11.329

PM7_Global_Hardness_ev 5.6645

PM7_Global_Softness_ev 0.17653808809250596

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.416125

PM7_Electrophilicity_ev 1.927937351045988

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

SMILES C1(=O)CCC(O1)CCCCCC(C)(CC)O

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

InChI 1/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3

InChI_3D 1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3/t11-,13+/m1/s1

AuxInfo 1/0/N:5,6,8,10,9,11,7,3,2,12,4,1,13,14,16,15/rA:40cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s4;s5;s7;s9;s10;s11;s6s8s12;d1;s1s4;s13;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.3207,7.8757,0;3.4533,6.6457,0;1.8142,1.8173,0;4.8198,7.0102,0;2.3151,2.6828,0;2.8161,3.5483,0;3.317,4.4138,0;3.8179,5.2793,0;4.3188,6.1448,0;-1.2577,1.2604,0;.5008,1.5426,0;5.1843,5.6438,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;5.7534,7.6253,0;4.8879,8.1262,0;5.5711,8.3085,0;3.2029,6.2129,0;3.7038,7.0784,0;3.0206,6.8961,0;1.3815,2.0678,0;2.247,1.5668,0;5.2525,6.7598,0;4.387,7.2607,0;1.8824,2.9332,0;2.7479,2.4323,0;3.2488,3.2978,0;2.3833,3.7987,0;3.7497,4.1633,0;2.8842,4.6642,0;3.3852,5.5297,0;4.2507,5.0288,0;5.6176,5.8934,0;

Duplicates ChEBI189346_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189346_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189346_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189346_s0.sdf

Formula	C₁₃H₂₄O₃
MW	228.33
InChIKey	RUBODPIDZMQESI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	40
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	3.06
logP	2.8035
PSA	46.53
MR	64.9758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.99787
PM7_Total_Energy_ev	-2808.10307
PM7_Electronic_Energy_ev	-18017.43512
PM7_Dipole_Debye	5.65047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	0.991
PM7_COSMO_Area_square_ang	293.32
PM7_COSMO_Volue_cubic_ang	312.21
PM7_Electron_Affinity_ev	-0.991
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	11.329
PM7_Global_Hardness_ev	5.6645
PM7_Global_Softness_ev	0.17653808809250596
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.416125
PM7_Electrophilicity_ev	1.927937351045988
OPENEYE_Name	(5~{R})-5-[(6~{S})-6-hydroxy-6-methyl-octyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCCC(C)(CC)O
Canonical_SMILES	CC[C@@](CCCCC[C@@H]1CCC(=O)O1)(O)C
InChI	1/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3
InChI_3D	1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3/t11-,13+/m1/s1
AuxInfo	1/0/N:5,6,8,10,9,11,7,3,2,12,4,1,13,14,16,15/rA:40cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s4;s5;s7;s9;s10;s11;s6s8s12;d1;s1s4;s13;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.3207,7.8757,0;3.4533,6.6457,0;1.8142,1.8173,0;4.8198,7.0102,0;2.3151,2.6828,0;2.8161,3.5483,0;3.317,4.4138,0;3.8179,5.2793,0;4.3188,6.1448,0;-1.2577,1.2604,0;.5008,1.5426,0;5.1843,5.6438,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;5.7534,7.6253,0;4.8879,8.1262,0;5.5711,8.3085,0;3.2029,6.2129,0;3.7038,7.0784,0;3.0206,6.8961,0;1.3815,2.0678,0;2.247,1.5668,0;5.2525,6.7598,0;4.387,7.2607,0;1.8824,2.9332,0;2.7479,2.4323,0;3.2488,3.2978,0;2.3833,3.7987,0;3.7497,4.1633,0;2.8842,4.6642,0;3.3852,5.5297,0;4.2507,5.0288,0;5.6176,5.8934,0;
Duplicates	ChEBI189346_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189346_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189346_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189346_s0.sdf