CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180103 (96033)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey PKPPDYGHKDIKBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.0787

PSA 26.3

MR 65.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.27685

PM7_Total_Energy_ev -2540.2413

PM7_Electronic_Energy_ev -15942.19006

PM7_Dipole_Debye 1.96868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.635

PM7_LUMO_Energy_ev 1.129

PM7_COSMO_Area_square_ang 308.65

PM7_COSMO_Volue_cubic_ang 313.52

PM7_Electron_Affinity_ev -1.129

PM7_Ionization_Energy_ev 10.635

PM7_Energy_Gap_ev 11.764

PM7_Global_Hardness_ev 5.882

PM7_Global_Softness_ev 0.17001020061203673

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.4705

PM7_Electrophilicity_ev 1.9203509860591637

OPENEYE_Name isopropyl decanoate

SMILES C(=O)(CCCCCCCCC)OC(C)C

Canonical_SMILES CCCCCCCCCC(=O)OC(C)C

InChI 1/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3

InChI_3D 1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,12,11,9,7,5,13,1,14,15/E:(2,3)/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10s11;s3s4;d1;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-4.5,-7.7942,0;-.866,2.2321,0;.866,1.2321,0;-.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;0,1.7321,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.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;.25,2.1651,0;

Duplicates ChEBI180103

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180103.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	PKPPDYGHKDIKBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.0787
PSA	26.3
MR	65.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.27685
PM7_Total_Energy_ev	-2540.2413
PM7_Electronic_Energy_ev	-15942.19006
PM7_Dipole_Debye	1.96868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.635
PM7_LUMO_Energy_ev	1.129
PM7_COSMO_Area_square_ang	308.65
PM7_COSMO_Volue_cubic_ang	313.52
PM7_Electron_Affinity_ev	-1.129
PM7_Ionization_Energy_ev	10.635
PM7_Energy_Gap_ev	11.764
PM7_Global_Hardness_ev	5.882
PM7_Global_Softness_ev	0.17001020061203673
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.4705
PM7_Electrophilicity_ev	1.9203509860591637
OPENEYE_Name	isopropyl decanoate
SMILES	C(=O)(CCCCCCCCC)OC(C)C
Canonical_SMILES	CCCCCCCCCC(=O)OC(C)C
InChI	1/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3
InChI_3D	1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,12,11,9,7,5,13,1,14,15/E:(2,3)/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10s11;s3s4;d1;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-4.5,-7.7942,0;-.866,2.2321,0;.866,1.2321,0;-.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;0,1.7321,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.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;.25,2.1651,0;
Duplicates	ChEBI180103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180103.sdf