CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50465 (14420)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey WXBXVVIUZANZAU-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 9

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 2.97

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.78331

PM7_Total_Energy_ev -2062.70745

PM7_Electronic_Energy_ev -11457.34497

PM7_Dipole_Debye 2.4592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.688

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 238.47

PM7_COSMO_Volue_cubic_ang 243.03

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 10.688

PM7_Energy_Gap_ev 10.464

PM7_Global_Hardness_ev 5.232

PM7_Global_Softness_ev 0.191131498470948

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.308

PM7_Electrophilicity_ev 2.8447951070336392

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

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

Canonical_SMILES CCCCCCC/C=C/C(=O)O

InChI 1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+

AuxInfo 1/1/N:4,6,8,10,9,7,5,2,1,3,11,12/E:(11,12)/F:4,6,8,10,9,7,5,2,1,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;3,-6.9282,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-.25,2.1651,0;

Duplicates ChEBI50465;ChEBI50466;ChEBI50467

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50465.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	WXBXVVIUZANZAU-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	9
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	2.97
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.78331
PM7_Total_Energy_ev	-2062.70745
PM7_Electronic_Energy_ev	-11457.34497
PM7_Dipole_Debye	2.4592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.688
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	238.47
PM7_COSMO_Volue_cubic_ang	243.03
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	10.688
PM7_Energy_Gap_ev	10.464
PM7_Global_Hardness_ev	5.232
PM7_Global_Softness_ev	0.191131498470948
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.308
PM7_Electrophilicity_ev	2.8447951070336392
OPENEYE_Name	(~{E})-dec-2-enoic acid
SMILES	C(=CCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCC/C=C/C(=O)O
InChI	1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+
AuxInfo	1/1/N:4,6,8,10,9,7,5,2,1,3,11,12/E:(11,12)/F:4,6,8,10,9,7,5,2,1,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;3,-6.9282,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-.25,2.1651,0;
Duplicates	ChEBI50465;ChEBI50466;ChEBI50467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50465.sdf