CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15929 (5275)

Formula C₁₃H₂₀O₃

MW 224.3

InChIKey GEWDNTWNSAZUDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.5011

PSA 43.37

MR 63.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.45448

PM7_Total_Energy_ev -2753.1225

PM7_Electronic_Energy_ev -17667.03947

PM7_Dipole_Debye 3.20914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 275.17

PM7_COSMO_Volue_cubic_ang 298.09

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 10.399

PM7_Global_Hardness_ev 5.1995

PM7_Global_Softness_ev 0.19232618521011635

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.299875

PM7_Electrophilicity_ev 1.8604483363784978

OPENEYE_Name methyl 2-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetate

SMILES C1(=O)CCC(C1CC=CCC)CC(=O)OC

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

InChI 1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3

InChI_3D 1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1

AuxInfo 1/0/N:9,10,12,3,2,11,6,5,13,8,7,1,4,14,15,16/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;;s2s7;s3s9;s4s8;d1;d4;s4s10;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.7164,-2.7352,0;.1968,-3.1427,0;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;.4041,-5.132,0;-4.5243,1.4177,0;-.82,-1.7406,0;.3005,-4.1373,0;-2.9071,.2411,0;.5869,-.8097,0;-3.926,-1.1595,0;-4.6295,.4232,0;-1.1211,-3.0287,0;.6016,-2.8492,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.0932,-5.1838,0;.9014,-5.0801,0;.4559,-5.6293,0;-5.0216,1.4703,0;-4.0271,1.3651,0;-4.4718,1.9149,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.1968,-4.1892,0;.7978,-4.0855,0;-2.704,-.2158,0;-3.1101,.698,0;

Duplicates ChEBI15929;ChEBI25242

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15929.sdf

Formula	C₁₃H₂₀O₃
MW	224.3
InChIKey	GEWDNTWNSAZUDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.5011
PSA	43.37
MR	63.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.45448
PM7_Total_Energy_ev	-2753.1225
PM7_Electronic_Energy_ev	-17667.03947
PM7_Dipole_Debye	3.20914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	275.17
PM7_COSMO_Volue_cubic_ang	298.09
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	10.399
PM7_Global_Hardness_ev	5.1995
PM7_Global_Softness_ev	0.19232618521011635
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.299875
PM7_Electrophilicity_ev	1.8604483363784978
OPENEYE_Name	methyl 2-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetate
SMILES	C1(=O)CCC(C1CC=CCC)CC(=O)OC
Canonical_SMILES	CC/C=CC[C@@H]1[C@H](CCC1=O)CC(=O)OC
InChI	1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3
InChI_3D	1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
AuxInfo	1/0/N:9,10,12,3,2,11,6,5,13,8,7,1,4,14,15,16/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;;s2s7;s3s9;s4s8;d1;d4;s4s10;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.7164,-2.7352,0;.1968,-3.1427,0;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;.4041,-5.132,0;-4.5243,1.4177,0;-.82,-1.7406,0;.3005,-4.1373,0;-2.9071,.2411,0;.5869,-.8097,0;-3.926,-1.1595,0;-4.6295,.4232,0;-1.1211,-3.0287,0;.6016,-2.8492,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.0932,-5.1838,0;.9014,-5.0801,0;.4559,-5.6293,0;-5.0216,1.4703,0;-4.0271,1.3651,0;-4.4718,1.9149,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.1968,-4.1892,0;.7978,-4.0855,0;-2.704,-.2158,0;-3.1101,.698,0;
Duplicates	ChEBI15929;ChEBI25242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15929.sdf