CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32381 (10274)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey KHAVLLBUVKBTBG-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 9

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 2.64

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.49356

PM7_Total_Energy_ev -2062.63731

PM7_Electronic_Energy_ev -10976.48966

PM7_Dipole_Debye 1.8124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 245.73

PM7_COSMO_Volue_cubic_ang 244.56

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 10.965

PM7_Global_Hardness_ev 5.4825

PM7_Global_Softness_ev 0.1823985408116735

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.370625

PM7_Electrophilicity_ev 2.0124492704058365

OPENEYE_Name dec-9-enoic acid

SMILES C=CCCCCCCCC(=O)O

Canonical_SMILES C=CCCCCCCCC(=O)O

InChI 1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)

AuxInfo 1/1/N:1,2,4,6,8,10,9,7,5,3,11,12/E:(11,12)/F:1,2,4,6,8,10,9,7,5,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8s9;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;5,6.9282,0;1.5,.866,0;4.5,6.0622,0;2,1.7321,0;4,5.1962,0;2.5,2.5981,0;3.5,4.3301,0;3,3.4641,0;6,6.9282,0;4.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.933,5.8122,0;4.067,6.3122,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;3.567,5.4462,0;2.067,2.8481,0;2.933,2.3481,0;3.933,4.0801,0;3.067,4.5801,0;2.567,3.7141,0;3.433,3.2141,0;4.75,8.2272,0;

Duplicates ChEBI32381

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32381.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	KHAVLLBUVKBTBG-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	9
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	2.64
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.49356
PM7_Total_Energy_ev	-2062.63731
PM7_Electronic_Energy_ev	-10976.48966
PM7_Dipole_Debye	1.8124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	245.73
PM7_COSMO_Volue_cubic_ang	244.56
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	10.965
PM7_Global_Hardness_ev	5.4825
PM7_Global_Softness_ev	0.1823985408116735
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.370625
PM7_Electrophilicity_ev	2.0124492704058365
OPENEYE_Name	dec-9-enoic acid
SMILES	C=CCCCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCCCC(=O)O
InChI	1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
AuxInfo	1/1/N:1,2,4,6,8,10,9,7,5,3,11,12/E:(11,12)/F:1,2,4,6,8,10,9,7,5,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8s9;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;5,6.9282,0;1.5,.866,0;4.5,6.0622,0;2,1.7321,0;4,5.1962,0;2.5,2.5981,0;3.5,4.3301,0;3,3.4641,0;6,6.9282,0;4.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.933,5.8122,0;4.067,6.3122,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;3.567,5.4462,0;2.067,2.8481,0;2.933,2.3481,0;3.933,4.0801,0;3.067,4.5801,0;2.567,3.7141,0;3.433,3.2141,0;4.75,8.2272,0;
Duplicates	ChEBI32381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32381.sdf