CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191885 (105607)

Formula C₁₃H₂₄O₂

MW 212.33

InChIKey ZFFAZMVPWOZYHQ-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 3.64

logP 4.158

PSA 37.3

MR 65.9028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.70921

PM7_Total_Energy_ev -2512.68136

PM7_Electronic_Energy_ev -15519.4625

PM7_Dipole_Debye 1.91637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 302.54

PM7_COSMO_Volue_cubic_ang 310.63

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 10.555

PM7_Global_Hardness_ev 5.2775

PM7_Global_Softness_ev 0.18948365703458075

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.319375

PM7_Electrophilicity_ev 1.8782336570345808

OPENEYE_Name (~{E})-tridec-7-enoic acid

SMILES C(=CCCCCCC(=O)O)CCCCC

Canonical_SMILES CCCCC/C=C/CCCCCC(=O)O

InChI 1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h6-7H,2-5,8-12H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h6-7H,2-5,8-12H2,1H3,(H,14,15)/b7-6+

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,11,7,3,14,15/E:(14,15)/F:4,8,12,9,5,1,2,6,10,13,11,7,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10s11;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;2.5,-6.0622,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-6.4952,0;

Duplicates ChEBI191885

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191885.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191885.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191885.sdf

Formula	C₁₃H₂₄O₂
MW	212.33
InChIKey	ZFFAZMVPWOZYHQ-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	3.64
logP	4.158
PSA	37.3
MR	65.9028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.70921
PM7_Total_Energy_ev	-2512.68136
PM7_Electronic_Energy_ev	-15519.4625
PM7_Dipole_Debye	1.91637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	302.54
PM7_COSMO_Volue_cubic_ang	310.63
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	10.555
PM7_Global_Hardness_ev	5.2775
PM7_Global_Softness_ev	0.18948365703458075
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.319375
PM7_Electrophilicity_ev	1.8782336570345808
OPENEYE_Name	(~{E})-tridec-7-enoic acid
SMILES	C(=CCCCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCC/C=C/CCCCCC(=O)O
InChI	1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h6-7H,2-5,8-12H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h6-7H,2-5,8-12H2,1H3,(H,14,15)/b7-6+
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,11,7,3,14,15/E:(14,15)/F:4,8,12,9,5,1,2,6,10,13,11,7,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10s11;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;2.5,-6.0622,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-6.4952,0;
Duplicates	ChEBI191885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191885.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191885.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191885.sdf