CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179350_s0 (95350)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey OHVNJWXMFIBONR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 8

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 4.44

logP 4.404

PSA 37.3

MR 70.7098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.30592

PM7_Total_Energy_ev -2662.68156

PM7_Electronic_Energy_ev -17487.99941

PM7_Dipole_Debye 2.36063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 313.16

PM7_COSMO_Volue_cubic_ang 328.18

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 10.048

PM7_Global_Hardness_ev 5.024

PM7_Global_Softness_ev 0.19904458598726116

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.256

PM7_Electrophilicity_ev 2.6160558320063694

OPENEYE_Name (~{E},4~{R})-2,4-dimethyldodec-2-enoic acid

SMILES C(=C(C(=O)O)C)C(C)CCCCCCCC

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

InChI 1/C14H26O2/c1-4-5-6-7-8-9-10-12(2)11-13(3)14(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H26O2/c1-4-5-6-7-8-9-10-12(2)11-13(3)14(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/b13-11+/t12-/m1/s1

AuxInfo 1/1/N:5,6,4,7,8,9,10,11,12,13,1,14,2,3,15,16/E:(15,16)/F:5,6,4,7,8,9,10,11,12,13,1,14,2,3,16,15/rA:42cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s7;s8;s9;s10;s11;s12;s1s6s13;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;6.4282,4.866,0;-1,1.7321,0;5.5622,4.366,0;4.6962,3.866,0;3.8301,3.366,0;2.9641,2.866,0;2.0981,2.366,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;6.1782,5.299,0;6.6782,4.433,0;6.8612,5.116,0;-.567,1.9821,0;-1.25,2.1651,0;-1.433,1.4821,0;5.3122,4.799,0;5.8122,3.933,0;4.4462,4.299,0;4.9462,3.433,0;3.5801,3.799,0;4.0801,2.933,0;2.7141,3.299,0;3.2141,2.433,0;2.3481,1.933,0;1.8481,2.799,0;1.4821,1.433,0;.9821,2.299,0;.116,1.799,0;.616,.933,0;-.933,.616,0;1.25,-2.1651,0;

Duplicates ChEBI179350_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179350_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179350_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179350_s0.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	OHVNJWXMFIBONR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	8
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	4.44
logP	4.404
PSA	37.3
MR	70.7098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.30592
PM7_Total_Energy_ev	-2662.68156
PM7_Electronic_Energy_ev	-17487.99941
PM7_Dipole_Debye	2.36063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	313.16
PM7_COSMO_Volue_cubic_ang	328.18
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	10.048
PM7_Global_Hardness_ev	5.024
PM7_Global_Softness_ev	0.19904458598726116
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.256
PM7_Electrophilicity_ev	2.6160558320063694
OPENEYE_Name	(~{E},4~{R})-2,4-dimethyldodec-2-enoic acid
SMILES	C(=C(C(=O)O)C)C(C)CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@H](/C=C(/C(=O)O)C)C
InChI	1/C14H26O2/c1-4-5-6-7-8-9-10-12(2)11-13(3)14(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H26O2/c1-4-5-6-7-8-9-10-12(2)11-13(3)14(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/b13-11+/t12-/m1/s1
AuxInfo	1/1/N:5,6,4,7,8,9,10,11,12,13,1,14,2,3,15,16/E:(15,16)/F:5,6,4,7,8,9,10,11,12,13,1,14,2,3,16,15/rA:42cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s7;s8;s9;s10;s11;s12;s1s6s13;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;6.4282,4.866,0;-1,1.7321,0;5.5622,4.366,0;4.6962,3.866,0;3.8301,3.366,0;2.9641,2.866,0;2.0981,2.366,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;6.1782,5.299,0;6.6782,4.433,0;6.8612,5.116,0;-.567,1.9821,0;-1.25,2.1651,0;-1.433,1.4821,0;5.3122,4.799,0;5.8122,3.933,0;4.4462,4.299,0;4.9462,3.433,0;3.5801,3.799,0;4.0801,2.933,0;2.7141,3.299,0;3.2141,2.433,0;2.3481,1.933,0;1.8481,2.799,0;1.4821,1.433,0;.9821,2.299,0;.116,1.799,0;.616,.933,0;-.933,.616,0;1.25,-2.1651,0;
Duplicates	ChEBI179350_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179350_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179350_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179350_s0.sdf