CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189150_s0 (103401)

Formula C₁₃H₂₂O₂

MW 210.32

InChIKey OILLDIIQDQVGSY-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

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 3.46

logP 3.6458

PSA 37.3

MR 65.4288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.03406

PM7_Total_Energy_ev -2484.97983

PM7_Electronic_Energy_ev -15831.58215

PM7_Dipole_Debye 2.96819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 277.54

PM7_COSMO_Volue_cubic_ang 302.25

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.9417093082400814

OPENEYE_Name (2~{E},4~{E},6~{R},8~{R})-4,6,8-trimethyldeca-2,4-dienoic acid

SMILES C(=CC(=O)O)C(=CC(C)CC(C)CC)C

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

InChI 1/C13H22O2/c1-5-10(2)8-12(4)9-11(3)6-7-13(14)15/h6-7,9-10,12H,5,8H2,1-4H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H22O2/c1-5-10(2)8-12(4)9-11(3)6-7-13(14)15/h6-7,9-10,12H,5,8H2,1-4H3,(H,14,15)/b7-6+,11-9+/t10-,12-/m1/s1

AuxInfo 1/1/N:7,9,6,8,10,1,2,11,3,13,4,12,5,14,15/E:(14,15)/F:7,9,6,8,10,1,2,11,3,13,4,12,5,15,14/rA:37cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1w3;s2;s4;;;;s7;;s3s8s11;s9s10s11;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,5.7321,0;2,1.7321,0;2,3.7321,0;1,4.7321,0;1,2.7321,0;1,1.7321,0;1,3.7321,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;1.5,5.7321,0;.5,5.7321,0;1,6.2321,0;2,2.2321,0;2,1.2321,0;2.5,1.7321,0;2,3.2321,0;2,4.232,0;2.5,3.7321,0;1.5,4.7321,0;.5,4.7321,0;1.5,2.7321,0;.5,2.7321,0;1,1.2321,0;.5,3.7321,0;-.25,-3.0311,0;

Duplicates ChEBI189150_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189150_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189150_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189150_s0.sdf

Formula	C₁₃H₂₂O₂
MW	210.32
InChIKey	OILLDIIQDQVGSY-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
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	3.46
logP	3.6458
PSA	37.3
MR	65.4288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.03406
PM7_Total_Energy_ev	-2484.97983
PM7_Electronic_Energy_ev	-15831.58215
PM7_Dipole_Debye	2.96819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	277.54
PM7_COSMO_Volue_cubic_ang	302.25
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.9417093082400814
OPENEYE_Name	(2~{E},4~{E},6~{R},8~{R})-4,6,8-trimethyldeca-2,4-dienoic acid
SMILES	C(=CC(=O)O)C(=CC(C)CC(C)CC)C
Canonical_SMILES	CC[C@H](C[C@H](/C=C(/C=C/C(=O)O)C)C)C
InChI	1/C13H22O2/c1-5-10(2)8-12(4)9-11(3)6-7-13(14)15/h6-7,9-10,12H,5,8H2,1-4H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H22O2/c1-5-10(2)8-12(4)9-11(3)6-7-13(14)15/h6-7,9-10,12H,5,8H2,1-4H3,(H,14,15)/b7-6+,11-9+/t10-,12-/m1/s1
AuxInfo	1/1/N:7,9,6,8,10,1,2,11,3,13,4,12,5,14,15/E:(14,15)/F:7,9,6,8,10,1,2,11,3,13,4,12,5,15,14/rA:37cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1w3;s2;s4;;;;s7;;s3s8s11;s9s10s11;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,5.7321,0;2,1.7321,0;2,3.7321,0;1,4.7321,0;1,2.7321,0;1,1.7321,0;1,3.7321,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;1.5,5.7321,0;.5,5.7321,0;1,6.2321,0;2,2.2321,0;2,1.2321,0;2.5,1.7321,0;2,3.2321,0;2,4.232,0;2.5,3.7321,0;1.5,4.7321,0;.5,4.7321,0;1.5,2.7321,0;.5,2.7321,0;1,1.2321,0;.5,3.7321,0;-.25,-3.0311,0;
Duplicates	ChEBI189150_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189150_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189150_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189150_s0.sdf