CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184969 (99656)

Formula C₁₃H₂₄O₂

MW 212.33

InChIKey GQVYBECSNBLQJV-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 0

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 4.45

logP 4.158

PSA 37.3

MR 65.9028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.21019

PM7_Total_Energy_ev -2512.62675

PM7_Electronic_Energy_ev -15241.70438

PM7_Dipole_Debye 2.47206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.695

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 303.02

PM7_COSMO_Volue_cubic_ang 308.39

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 10.695

PM7_Energy_Gap_ev 10.441

PM7_Global_Hardness_ev 5.2205

PM7_Global_Softness_ev 0.19155253328225266

PM7_Chemical_Potential_ev -5.4745

PM7_Electronigativity_ev 5.4745

PM7_Back_Donation_Energy_ev -1.305125

PM7_Electrophilicity_ev 2.870429101618619

OPENEYE_Name (~{E})-tridec-2-enoic acid

SMILES C(=CCCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCCC/C=C/C(=O)O

InChI 1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/b12-11+

AuxInfo 1/1/N:4,6,8,10,12,13,11,9,7,5,2,1,3,14,15/E:(14,15)/F:4,6,8,10,12,13,11,9,7,5,2,1,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.5,-.866,0;-.5,.866,0;4.5,-9.5263,0;0,-1.7321,0;4,-8.6603,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-.25,2.1651,0;

Duplicates ChEBI184969

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184969.sdf

Formula	C₁₃H₂₄O₂
MW	212.33
InChIKey	GQVYBECSNBLQJV-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	0
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	4.45
logP	4.158
PSA	37.3
MR	65.9028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.21019
PM7_Total_Energy_ev	-2512.62675
PM7_Electronic_Energy_ev	-15241.70438
PM7_Dipole_Debye	2.47206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.695
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	303.02
PM7_COSMO_Volue_cubic_ang	308.39
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	10.695
PM7_Energy_Gap_ev	10.441
PM7_Global_Hardness_ev	5.2205
PM7_Global_Softness_ev	0.19155253328225266
PM7_Chemical_Potential_ev	-5.4745
PM7_Electronigativity_ev	5.4745
PM7_Back_Donation_Energy_ev	-1.305125
PM7_Electrophilicity_ev	2.870429101618619
OPENEYE_Name	(~{E})-tridec-2-enoic acid
SMILES	C(=CCCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCCC/C=C/C(=O)O
InChI	1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/b12-11+
AuxInfo	1/1/N:4,6,8,10,12,13,11,9,7,5,2,1,3,14,15/E:(14,15)/F:4,6,8,10,12,13,11,9,7,5,2,1,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.5,-.866,0;-.5,.866,0;4.5,-9.5263,0;0,-1.7321,0;4,-8.6603,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-.25,2.1651,0;
Duplicates	ChEBI184969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184969.sdf