CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18436 (7032)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey PQEYTAGBXNEUQL-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.6367

PSA 54.37

MR 59.6558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.17174

PM7_Total_Energy_ev -2631.38697

PM7_Electronic_Energy_ev -16346.3098

PM7_Dipole_Debye 2.70972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev 0.581

PM7_COSMO_Area_square_ang 266.01

PM7_COSMO_Volue_cubic_ang 281.48

PM7_Electron_Affinity_ev -0.581

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 10.615

PM7_Global_Hardness_ev 5.3075

PM7_Global_Softness_ev 0.18841262364578426

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.326875

PM7_Electrophilicity_ev 2.104550376825247

OPENEYE_Name 2-[(1~{S},2~{S})-3-oxo-2-pentyl-cyclopentyl]acetic acid

SMILES C1(=O)CCC(C1CCCCC)CC(=O)O

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

InChI 1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1

AuxInfo 1/1/N:7,10,12,11,9,4,3,8,6,5,1,2,13,14,15/E:(14,15)/F:7,10,12,11,9,4,3,8,6,5,1,2,13,15,14/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;;s2s6;s5;s7;s9;s10s11;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-.4054,-5.719,0;-2.9071,.2411,0;-.82,-1.7406,0;-.5091,-4.7244,0;-.7164,-2.7352,0;-.6127,-3.7298,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.3536,-6.2163,0;-3.1101,.698,0;-2.704,-.2158,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-.1154,-3.678,0;-1.11,-3.7816,0;-4.3829,-1.3626,0;

Duplicates ChEBI18436;ChEBI18473;ChEBI180007;ChEBI180008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18436.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	PQEYTAGBXNEUQL-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.6367
PSA	54.37
MR	59.6558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.17174
PM7_Total_Energy_ev	-2631.38697
PM7_Electronic_Energy_ev	-16346.3098
PM7_Dipole_Debye	2.70972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	0.581
PM7_COSMO_Area_square_ang	266.01
PM7_COSMO_Volue_cubic_ang	281.48
PM7_Electron_Affinity_ev	-0.581
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	10.615
PM7_Global_Hardness_ev	5.3075
PM7_Global_Softness_ev	0.18841262364578426
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.326875
PM7_Electrophilicity_ev	2.104550376825247
OPENEYE_Name	2-[(1~{S},2~{S})-3-oxo-2-pentyl-cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CCCCC)CC(=O)O
Canonical_SMILES	CCCCC[C@H]1[C@@H](CCC1=O)CC(=O)O
InChI	1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1
AuxInfo	1/1/N:7,10,12,11,9,4,3,8,6,5,1,2,13,14,15/E:(14,15)/F:7,10,12,11,9,4,3,8,6,5,1,2,13,15,14/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;;s2s6;s5;s7;s9;s10s11;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-.4054,-5.719,0;-2.9071,.2411,0;-.82,-1.7406,0;-.5091,-4.7244,0;-.7164,-2.7352,0;-.6127,-3.7298,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.3536,-6.2163,0;-3.1101,.698,0;-2.704,-.2158,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-.1154,-3.678,0;-1.11,-3.7816,0;-4.3829,-1.3626,0;
Duplicates	ChEBI18436;ChEBI18473;ChEBI180007;ChEBI180008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18436.sdf