CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18472 (7035)

Formula C₁₂H₂₀O₄

MW 228.29

InChIKey SXFKEAKOXUOQGN-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.6091

PSA 74.6

MR 60.8176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.21004

PM7_Total_Energy_ev -2926.49815

PM7_Electronic_Energy_ev -17965.00269

PM7_Dipole_Debye 3.36743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev 0.537

PM7_COSMO_Area_square_ang 277.72

PM7_COSMO_Volue_cubic_ang 293.5

PM7_Electron_Affinity_ev -0.537

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 10.632

PM7_Global_Hardness_ev 5.316

PM7_Global_Softness_ev 0.18811136192626035

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.329

PM7_Electrophilicity_ev 2.148122742663657

OPENEYE_Name 2-[(1~{R},2~{R})-2-(5-hydroxypentyl)-3-oxo-cyclopentyl]acetic acid

SMILES C1(=O)CCC(C1CCCCCO)CC(=O)O

Canonical_SMILES OCCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O

InChI 1/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1

AuxInfo 1/1/N:10,9,11,8,4,3,12,7,6,5,1,2,16,13,14,15/E:(15,16)/F:10,9,11,8,4,3,12,7,6,5,1,2,16,13,15,14/rA:36cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s2s6;s5;s8;s9;s10;s11;d1;d2;s2;s12;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-2.9071,.2411,0;-.82,-1.7406,0;-.7164,-2.7352,0;-.6127,-3.7298,0;-.5091,-4.7244,0;-.4054,-5.719,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;-.3018,-6.7136,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-3.1101,.698,0;-2.704,-.2158,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.1154,-3.678,0;-1.11,-3.7816,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;.0919,-5.6672,0;-.9027,-5.7709,0;-4.3829,-1.3626,0;.1548,-6.9174,0;

Duplicates ChEBI18472

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18472.sdf

Formula	C₁₂H₂₀O₄
MW	228.29
InChIKey	SXFKEAKOXUOQGN-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.6091
PSA	74.6
MR	60.8176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.21004
PM7_Total_Energy_ev	-2926.49815
PM7_Electronic_Energy_ev	-17965.00269
PM7_Dipole_Debye	3.36743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	0.537
PM7_COSMO_Area_square_ang	277.72
PM7_COSMO_Volue_cubic_ang	293.5
PM7_Electron_Affinity_ev	-0.537
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	10.632
PM7_Global_Hardness_ev	5.316
PM7_Global_Softness_ev	0.18811136192626035
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.329
PM7_Electrophilicity_ev	2.148122742663657
OPENEYE_Name	2-[(1~{R},2~{R})-2-(5-hydroxypentyl)-3-oxo-cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CCCCCO)CC(=O)O
Canonical_SMILES	OCCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O
InChI	1/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1
AuxInfo	1/1/N:10,9,11,8,4,3,12,7,6,5,1,2,16,13,14,15/E:(15,16)/F:10,9,11,8,4,3,12,7,6,5,1,2,16,13,15,14/rA:36cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s2s6;s5;s8;s9;s10;s11;d1;d2;s2;s12;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-2.9071,.2411,0;-.82,-1.7406,0;-.7164,-2.7352,0;-.6127,-3.7298,0;-.5091,-4.7244,0;-.4054,-5.719,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;-.3018,-6.7136,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-3.1101,.698,0;-2.704,-.2158,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.1154,-3.678,0;-1.11,-3.7816,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;.0919,-5.6672,0;-.9027,-5.7709,0;-4.3829,-1.3626,0;.1548,-6.9174,0;
Duplicates	ChEBI18472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18472.sdf