CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198556 (2541479)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey OCDFPPPZTGZLAN-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.2337

PSA 37.3

MR 58.9818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.86761

PM7_Total_Energy_ev -2335.52116

PM7_Electronic_Energy_ev -14457.90867

PM7_Dipole_Debye 1.84154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 254.97

PM7_COSMO_Volue_cubic_ang 272.25

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 10.578

PM7_Global_Hardness_ev 5.289

PM7_Global_Softness_ev 0.18907165815844204

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.32225

PM7_Electrophilicity_ev 1.8644810928341842

OPENEYE_Name 2-[(1~{R},2~{R})-2-[(~{E})-pent-2-enyl]cyclopentyl]acetic acid

SMILES C(=CCC)CC1CCCC1CC(=O)O

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

InChI 1/C12H20O2/c1-2-3-4-6-10-7-5-8-11(10)9-12(13)14/h3-4,10-11H,2,5-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c1-2-3-4-6-10-7-5-8-11(10)9-12(13)14/h3-4,10-11H,2,5-9H2,1H3,(H,13,14)/b4-3+/t10-,11+/m0/s1

AuxInfo 1/1/N:9,11,2,1,4,10,5,6,12,7,8,3,13,14/E:(13,14)/F:9,11,2,1,4,10,5,6,12,7,8,3,14,13/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6s7;;s1s7;s2s9;s3s8;d3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-2.3452,3.5823,0;-2.0383,4.534,0;-3.8209,-.165,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-.0829,4.954,0;-1.6745,2.8406,0;-1.0606,4.744,0;-2.9071,.2411,0;-4.6295,.4232,0;-3.926,-1.1595,0;-2.8341,3.4773,0;-2.3736,4.9048,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;.0221,4.4652,0;-.1879,5.4429,0;.406,5.0591,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-.9556,4.2552,0;-1.1656,5.2329,0;-3.1101,.698,0;-2.704,-.2158,0;-4.3829,-1.3626,0;

Duplicates CHEMBL5198556

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198556.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	OCDFPPPZTGZLAN-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.2337
PSA	37.3
MR	58.9818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.86761
PM7_Total_Energy_ev	-2335.52116
PM7_Electronic_Energy_ev	-14457.90867
PM7_Dipole_Debye	1.84154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	254.97
PM7_COSMO_Volue_cubic_ang	272.25
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	10.578
PM7_Global_Hardness_ev	5.289
PM7_Global_Softness_ev	0.18907165815844204
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.32225
PM7_Electrophilicity_ev	1.8644810928341842
OPENEYE_Name	2-[(1~{R},2~{R})-2-[(~{E})-pent-2-enyl]cyclopentyl]acetic acid
SMILES	C(=CCC)CC1CCCC1CC(=O)O
Canonical_SMILES	CC/C=C/C[C@H]1CCC[C@@H]1CC(=O)O
InChI	1/C12H20O2/c1-2-3-4-6-10-7-5-8-11(10)9-12(13)14/h3-4,10-11H,2,5-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-6-10-7-5-8-11(10)9-12(13)14/h3-4,10-11H,2,5-9H2,1H3,(H,13,14)/b4-3+/t10-,11+/m0/s1
AuxInfo	1/1/N:9,11,2,1,4,10,5,6,12,7,8,3,13,14/E:(13,14)/F:9,11,2,1,4,10,5,6,12,7,8,3,14,13/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6s7;;s1s7;s2s9;s3s8;d3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-2.3452,3.5823,0;-2.0383,4.534,0;-3.8209,-.165,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-.0829,4.954,0;-1.6745,2.8406,0;-1.0606,4.744,0;-2.9071,.2411,0;-4.6295,.4232,0;-3.926,-1.1595,0;-2.8341,3.4773,0;-2.3736,4.9048,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;.0221,4.4652,0;-.1879,5.4429,0;.406,5.0591,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-.9556,4.2552,0;-1.1656,5.2329,0;-3.1101,.698,0;-2.704,-.2158,0;-4.3829,-1.3626,0;
Duplicates	CHEMBL5198556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198556.sdf