CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187643_s0 (102054)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey GMYNCKRSFMEXPG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

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 2.7

logP 3.3778

PSA 37.3

MR 58.9818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.09694

PM7_Total_Energy_ev -2335.40435

PM7_Electronic_Energy_ev -13660.53844

PM7_Dipole_Debye 2.02853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 264.1

PM7_COSMO_Volue_cubic_ang 272.12

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 10.399

PM7_Global_Hardness_ev 5.1995

PM7_Global_Softness_ev 0.19232618521011635

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.299875

PM7_Electrophilicity_ev 1.8663746754495625

OPENEYE_Name 7-[(1~{R})-cyclopent-2-en-1-yl]heptanoic acid

SMILES C1=CC(CC1)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCC[C@@H]1CCC=C1

InChI 1/C12H20O2/c13-12(14)10-4-2-1-3-7-11-8-5-6-9-11/h5,8,11H,1-4,6-7,9-10H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c13-12(14)10-4-2-1-3-7-11-8-5-6-9-11/h5,8,11H,1-4,6-7,9-10H2,(H,13,14)/t11-/m0/s1

AuxInfo 1/1/N:12,11,10,9,1,4,8,2,5,7,6,3,13,14/E:(13,14)/F:12,11,10,9,1,4,8,2,5,7,6,3,14,13/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10s11;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-1.0014,0,0;-8.3899,-2.1959,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.4761,-1.7897,0;-2.9071,.2411,0;-6.5623,-1.3835,0;-3.8209,-.165,0;-5.6485,-.9774,0;-4.7347,-.5712,0;-9.1985,-1.6076,0;-8.495,-3.1903,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-2.704,-.2158,0;-3.1101,.698,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-3.6178,-.6219,0;-4.0239,.2919,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-8.9519,-3.3934,0;

Duplicates ChEBI187643_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187643_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187643_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187643_s0.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	GMYNCKRSFMEXPG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
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	2.7
logP	3.3778
PSA	37.3
MR	58.9818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.09694
PM7_Total_Energy_ev	-2335.40435
PM7_Electronic_Energy_ev	-13660.53844
PM7_Dipole_Debye	2.02853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	264.1
PM7_COSMO_Volue_cubic_ang	272.12
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	10.399
PM7_Global_Hardness_ev	5.1995
PM7_Global_Softness_ev	0.19232618521011635
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.299875
PM7_Electrophilicity_ev	1.8663746754495625
OPENEYE_Name	7-[(1~{R})-cyclopent-2-en-1-yl]heptanoic acid
SMILES	C1=CC(CC1)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCC[C@@H]1CCC=C1
InChI	1/C12H20O2/c13-12(14)10-4-2-1-3-7-11-8-5-6-9-11/h5,8,11H,1-4,6-7,9-10H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c13-12(14)10-4-2-1-3-7-11-8-5-6-9-11/h5,8,11H,1-4,6-7,9-10H2,(H,13,14)/t11-/m0/s1
AuxInfo	1/1/N:12,11,10,9,1,4,8,2,5,7,6,3,13,14/E:(13,14)/F:12,11,10,9,1,4,8,2,5,7,6,3,14,13/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10s11;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-1.0014,0,0;-8.3899,-2.1959,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.4761,-1.7897,0;-2.9071,.2411,0;-6.5623,-1.3835,0;-3.8209,-.165,0;-5.6485,-.9774,0;-4.7347,-.5712,0;-9.1985,-1.6076,0;-8.495,-3.1903,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-2.704,-.2158,0;-3.1101,.698,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-3.6178,-.6219,0;-4.0239,.2919,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-8.9519,-3.3934,0;
Duplicates	ChEBI187643_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187643_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187643_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187643_s0.sdf