CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180133_s0 (96058)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey QSECWZFAQXSMTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 4

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 1.68

logP 1.6332

PSA 46.53

MR 50.5168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.98674

PM7_Total_Energy_ev -2358.09106

PM7_Electronic_Energy_ev -13678.11548

PM7_Dipole_Debye 3.83298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.675

PM7_LUMO_Energy_ev 0.851

PM7_COSMO_Area_square_ang 239.6

PM7_COSMO_Volue_cubic_ang 243.62

PM7_Electron_Affinity_ev -0.851

PM7_Ionization_Energy_ev 10.675

PM7_Energy_Gap_ev 11.526

PM7_Global_Hardness_ev 5.763

PM7_Global_Softness_ev 0.17352073572791948

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.44075

PM7_Electrophilicity_ev 2.0933319451674475

OPENEYE_Name (5~{R})-5-[(2~{S})-2-hydroxyhexyl]tetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)CC(CCCC)O

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

InChI 1/C10H18O3/c1-2-3-4-8(11)7-9-5-6-10(12)13-9/h8-9,11H,2-7H2,1H3

InChI_3D 1S/C10H18O3/c1-2-3-4-8(11)7-9-5-6-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1

AuxInfo 1/0/N:5,7,8,9,3,2,6,10,4,1,13,11,12/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s7;s8;s6s9;d1;s1s4;s10;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.6945,6.7939,0;2.1899,2.4664,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;3.5563,2.831,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;4.2618,7.0443,0;5.1273,6.5434,0;4.945,7.2266,0;1.7572,2.7169,0;2.6227,2.216,0;3.7609,6.1788,0;4.6263,5.6779,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;2.2581,3.5824,0;3.5558,2.331,0;

Duplicates ChEBI180133_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180133_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180133_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180133_s0.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	QSECWZFAQXSMTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	4
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	1.68
logP	1.6332
PSA	46.53
MR	50.5168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.98674
PM7_Total_Energy_ev	-2358.09106
PM7_Electronic_Energy_ev	-13678.11548
PM7_Dipole_Debye	3.83298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.675
PM7_LUMO_Energy_ev	0.851
PM7_COSMO_Area_square_ang	239.6
PM7_COSMO_Volue_cubic_ang	243.62
PM7_Electron_Affinity_ev	-0.851
PM7_Ionization_Energy_ev	10.675
PM7_Energy_Gap_ev	11.526
PM7_Global_Hardness_ev	5.763
PM7_Global_Softness_ev	0.17352073572791948
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.44075
PM7_Electrophilicity_ev	2.0933319451674475
OPENEYE_Name	(5~{R})-5-[(2~{S})-2-hydroxyhexyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CC(CCCC)O
Canonical_SMILES	CCCC[C@@H](C[C@H]1CCC(=O)O1)O
InChI	1/C10H18O3/c1-2-3-4-8(11)7-9-5-6-10(12)13-9/h8-9,11H,2-7H2,1H3
InChI_3D	1S/C10H18O3/c1-2-3-4-8(11)7-9-5-6-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
AuxInfo	1/0/N:5,7,8,9,3,2,6,10,4,1,13,11,12/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s7;s8;s6s9;d1;s1s4;s10;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.6945,6.7939,0;2.1899,2.4664,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;3.5563,2.831,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;4.2618,7.0443,0;5.1273,6.5434,0;4.945,7.2266,0;1.7572,2.7169,0;2.6227,2.216,0;3.7609,6.1788,0;4.6263,5.6779,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;2.2581,3.5824,0;3.5558,2.331,0;
Duplicates	ChEBI180133_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180133_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180133_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180133_s0.sdf