CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27689 (7761)

Formula C₁₀H₁₉O₂

MW 171.26

InChIKey GHVNFZFCNZKVNT-QAWUNHBQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.2117

PSA 37.3

MR 51.9558

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.96315

PM7_Total_Energy_ev -2078.28083

PM7_Electronic_Energy_ev -11341.13295

PM7_Dipole_Debye 20.90187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.271

PM7_LUMO_Energy_ev 5.772

PM7_COSMO_Area_square_ang 245.74

PM7_COSMO_Volue_cubic_ang 245.85

PM7_Electron_Affinity_ev -5.772

PM7_Ionization_Energy_ev 4.271

PM7_Energy_Gap_ev 10.043

PM7_Global_Hardness_ev 5.0215

PM7_Global_Softness_ev 0.19914368216668327

PM7_Chemical_Potential_ev 0.7505

PM7_Electronigativity_ev -0.7505

PM7_Back_Donation_Energy_ev -1.255375

PM7_Electrophilicity_ev 0.056083864383152444

OPENEYE_Name decanoate

SMILES C(=O)(CCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCC(=O)O

InChI 1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1/fC10H19O2/q-1

InChI_3D 1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

AuxInfo 1/1/N:2,4,6,8,10,9,7,5,3,1,11,12/E:(11,12)/F:m/E:m/rA:31nCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;

Duplicates ChEBI27689

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27689.sdf

Formula	C₁₀H₁₉O₂
MW	171.26
InChIKey	GHVNFZFCNZKVNT-QAWUNHBQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.2117
PSA	37.3
MR	51.9558
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.96315
PM7_Total_Energy_ev	-2078.28083
PM7_Electronic_Energy_ev	-11341.13295
PM7_Dipole_Debye	20.90187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.271
PM7_LUMO_Energy_ev	5.772
PM7_COSMO_Area_square_ang	245.74
PM7_COSMO_Volue_cubic_ang	245.85
PM7_Electron_Affinity_ev	-5.772
PM7_Ionization_Energy_ev	4.271
PM7_Energy_Gap_ev	10.043
PM7_Global_Hardness_ev	5.0215
PM7_Global_Softness_ev	0.19914368216668327
PM7_Chemical_Potential_ev	0.7505
PM7_Electronigativity_ev	-0.7505
PM7_Back_Donation_Energy_ev	-1.255375
PM7_Electrophilicity_ev	0.056083864383152444
OPENEYE_Name	decanoate
SMILES	C(=O)(CCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCC(=O)O
InChI	1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1/fC10H19O2/q-1
InChI_3D	1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
AuxInfo	1/1/N:2,4,6,8,10,9,7,5,3,1,11,12/E:(11,12)/F:m/E:m/rA:31nCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;
Duplicates	ChEBI27689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27689.sdf