CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180011_s0 (95925)

Formula C₁₂H₂₂O₃

MW 214.3

InChIKey YMOFCPXBTKJSSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 6

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 2.67

logP 2.4134

PSA 46.53

MR 60.1308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.79013

PM7_Total_Energy_ev -2658.0006

PM7_Electronic_Energy_ev -16489.02779

PM7_Dipole_Debye 4.24371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev 0.86

PM7_COSMO_Area_square_ang 278.44

PM7_COSMO_Volue_cubic_ang 291.36

PM7_Electron_Affinity_ev -0.86

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 11.573

PM7_Global_Hardness_ev 5.7865

PM7_Global_Softness_ev 0.17281603732826406

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.446625

PM7_Electrophilicity_ev 2.097157370603992

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

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

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

InChI 1/C12H22O3/c1-2-3-4-5-6-10(13)9-11-7-8-12(14)15-11/h10-11,13H,2-9H2,1H3

InChI_3D 1S/C12H22O3/c1-2-3-4-5-6-10(13)9-11-7-8-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1

AuxInfo 1/0/N:5,7,8,9,10,11,3,2,6,12,4,1,15,13,14/rA:37cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s7;s8;s9;s10;s6s11;d1;s1s4;s12;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.6964,8.5249,0;2.1899,2.4664,0;5.1954,7.6594,0;4.6945,6.7939,0;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;1.8253,3.8328,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;5.2636,8.7753,0;6.1291,8.2744,0;5.9468,8.9576,0;1.7572,2.7169,0;2.6227,2.216,0;5.6282,7.4089,0;4.7627,7.9098,0;5.1273,6.5434,0;4.2618,7.0443,0;4.6263,5.6779,0;3.7609,6.1788,0;4.1254,4.8124,0;3.2599,5.3134,0;3.6245,3.9469,0;2.759,4.4479,0;3.1236,3.0814,0;1.3921,3.5833,0;

Duplicates ChEBI180011_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180011_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180011_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180011_s0.sdf

Formula	C₁₂H₂₂O₃
MW	214.3
InChIKey	YMOFCPXBTKJSSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	6
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	2.67
logP	2.4134
PSA	46.53
MR	60.1308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.79013
PM7_Total_Energy_ev	-2658.0006
PM7_Electronic_Energy_ev	-16489.02779
PM7_Dipole_Debye	4.24371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	0.86
PM7_COSMO_Area_square_ang	278.44
PM7_COSMO_Volue_cubic_ang	291.36
PM7_Electron_Affinity_ev	-0.86
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	11.573
PM7_Global_Hardness_ev	5.7865
PM7_Global_Softness_ev	0.17281603732826406
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.446625
PM7_Electrophilicity_ev	2.097157370603992
OPENEYE_Name	(5~{S})-5-[(2~{S})-2-hydroxyoctyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CC(CCCCCC)O
Canonical_SMILES	CCCCCC[C@@H](C[C@@H]1CCC(=O)O1)O
InChI	1/C12H22O3/c1-2-3-4-5-6-10(13)9-11-7-8-12(14)15-11/h10-11,13H,2-9H2,1H3
InChI_3D	1S/C12H22O3/c1-2-3-4-5-6-10(13)9-11-7-8-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1
AuxInfo	1/0/N:5,7,8,9,10,11,3,2,6,12,4,1,15,13,14/rA:37cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s7;s8;s9;s10;s6s11;d1;s1s4;s12;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.6964,8.5249,0;2.1899,2.4664,0;5.1954,7.6594,0;4.6945,6.7939,0;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;1.8253,3.8328,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;5.2636,8.7753,0;6.1291,8.2744,0;5.9468,8.9576,0;1.7572,2.7169,0;2.6227,2.216,0;5.6282,7.4089,0;4.7627,7.9098,0;5.1273,6.5434,0;4.2618,7.0443,0;4.6263,5.6779,0;3.7609,6.1788,0;4.1254,4.8124,0;3.2599,5.3134,0;3.6245,3.9469,0;2.759,4.4479,0;3.1236,3.0814,0;1.3921,3.5833,0;
Duplicates	ChEBI180011_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180011_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180011_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180011_s0.sdf