CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37420 (12068)

Formula C₁₂H₁₈O₄

MW 226.27

InChIKey RZGFUGXQKMEMOO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

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 -0.69

logP 1.3851

PSA 74.6

MR 60.3436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.96471

PM7_Total_Energy_ev -2898.69386

PM7_Electronic_Energy_ev -18335.82461

PM7_Dipole_Debye 4.0923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 257.12

PM7_COSMO_Volue_cubic_ang 288.08

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 10.594

PM7_Global_Hardness_ev 5.297

PM7_Global_Softness_ev 0.18878610534264678

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.32425

PM7_Electrophilicity_ev 1.9182616575420048

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

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

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

InChI 1/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1

AuxInfo 1/1/N:3,2,10,9,6,5,12,11,8,7,1,4,16,13,14,15/E:(15,16)/F:3,2,10,9,6,5,12,11,8,7,1,4,16,13,15,14/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;s2s7;s3;s4s8;s10;d1;d4;s4;s12;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-.7164,-2.7352,0;-1.5259,-3.3223,0;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-2.9071,.2411,0;-1.3186,-5.3115,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;-1.215,-6.3061,0;-.2598,-2.939,0;-1.9825,-3.1185,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-3.1101,.698,0;-2.704,-.2158,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;-4.3829,-1.3626,0;-.7584,-6.5099,0;

Duplicates ChEBI37420;ChEBI133220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37420.sdf

Formula	C₁₂H₁₈O₄
MW	226.27
InChIKey	RZGFUGXQKMEMOO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
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	-0.69
logP	1.3851
PSA	74.6
MR	60.3436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.96471
PM7_Total_Energy_ev	-2898.69386
PM7_Electronic_Energy_ev	-18335.82461
PM7_Dipole_Debye	4.0923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	257.12
PM7_COSMO_Volue_cubic_ang	288.08
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	10.594
PM7_Global_Hardness_ev	5.297
PM7_Global_Softness_ev	0.18878610534264678
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.32425
PM7_Electrophilicity_ev	1.9182616575420048
OPENEYE_Name	2-[(1~{R},2~{R})-2-[(~{Z})-5-hydroxypent-2-enyl]-3-oxo-cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CC=CCCO)CC(=O)O
Canonical_SMILES	OCC/C=CC[C@@H]1[C@H](CCC1=O)CC(=O)O
InChI	1/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
AuxInfo	1/1/N:3,2,10,9,6,5,12,11,8,7,1,4,16,13,14,15/E:(15,16)/F:3,2,10,9,6,5,12,11,8,7,1,4,16,13,15,14/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;s2s7;s3;s4s8;s10;d1;d4;s4;s12;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-.7164,-2.7352,0;-1.5259,-3.3223,0;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-2.9071,.2411,0;-1.3186,-5.3115,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;-1.215,-6.3061,0;-.2598,-2.939,0;-1.9825,-3.1185,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-3.1101,.698,0;-2.704,-.2158,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;-4.3829,-1.3626,0;-.7584,-6.5099,0;
Duplicates	ChEBI37420;ChEBI133220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37420.sdf