CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18446 (7033)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey LYSGIJUGUGJIPS-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 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.2045

PSA 57.53

MR 60.1436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.44831

PM7_Total_Energy_ev -2630.60277

PM7_Electronic_Energy_ev -17132.34821

PM7_Dipole_Debye 3.12775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 249.44

PM7_COSMO_Volue_cubic_ang 282.33

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 1.8517243178170144

OPENEYE_Name 2-[(1~{R},2~{S},3~{S})-3-hydroxy-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetic acid

SMILES C(=CCC)CC1C(CCC1O)CC(=O)O

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

InChI 1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(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/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1

AuxInfo 1/1/N:9,11,2,1,10,4,5,12,6,7,8,3,15,13,14/E:(14,15)/F:9,11,2,1,10,4,5,12,6,7,8,3,15,14,13/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s6;s5s7;;s1s7;s2s9;s3s6;d3;s3;s8;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-2.3452,3.5823,0;-3.3229,3.3722,0;1.6891,3.3321,0;;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.6644,4.8556,0;-1.6745,2.8406,0;-3.9937,4.1139,0;1.1882,2.4666,0;2.6891,3.3311,0;1.19,4.1986,0;-2.9071,.2411,0;-2.1917,4.0581,0;-3.4764,2.8964,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.2935,5.191,0;-5.0352,4.5203,0;-4.9998,5.2265,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;1.621,2.2161,0;.7555,2.717,0;1.4404,4.6314,0;-3.3114,.5353,0;

Duplicates ChEBI18446

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18446.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	LYSGIJUGUGJIPS-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	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.2045
PSA	57.53
MR	60.1436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.44831
PM7_Total_Energy_ev	-2630.60277
PM7_Electronic_Energy_ev	-17132.34821
PM7_Dipole_Debye	3.12775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	249.44
PM7_COSMO_Volue_cubic_ang	282.33
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	1.8517243178170144
OPENEYE_Name	2-[(1~{R},2~{S},3~{S})-3-hydroxy-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetic acid
SMILES	C(=CCC)CC1C(CCC1O)CC(=O)O
Canonical_SMILES	CC/C=CC[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)O
InChI	1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(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/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1
AuxInfo	1/1/N:9,11,2,1,10,4,5,12,6,7,8,3,15,13,14/E:(14,15)/F:9,11,2,1,10,4,5,12,6,7,8,3,15,14,13/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s6;s5s7;;s1s7;s2s9;s3s6;d3;s3;s8;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-2.3452,3.5823,0;-3.3229,3.3722,0;1.6891,3.3321,0;;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.6644,4.8556,0;-1.6745,2.8406,0;-3.9937,4.1139,0;1.1882,2.4666,0;2.6891,3.3311,0;1.19,4.1986,0;-2.9071,.2411,0;-2.1917,4.0581,0;-3.4764,2.8964,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.2935,5.191,0;-5.0352,4.5203,0;-4.9998,5.2265,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;1.621,2.2161,0;.7555,2.717,0;1.4404,4.6314,0;-3.3114,.5353,0;
Duplicates	ChEBI18446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18446.sdf