CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180101 (96031)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey IAFQYUQIAOWKSB-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 11

Unbranched_Chain 10

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 4.85

logP 4.0803

PSA 26.3

MR 65.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.59904

PM7_Total_Energy_ev -2540.08993

PM7_Electronic_Energy_ev -15646.01507

PM7_Dipole_Debye 1.95566

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev 1.064

PM7_COSMO_Area_square_ang 311.17

PM7_COSMO_Volue_cubic_ang 312.31

PM7_Electron_Affinity_ev -1.064

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 11.765

PM7_Global_Hardness_ev 5.8825

PM7_Global_Softness_ev 0.16999575010624735

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.470625

PM7_Electrophilicity_ev 1.9734757543561412

OPENEYE_Name ethyl undecanoate

SMILES C(=O)(CCCCCCCCCC)OCC

Canonical_SMILES CCCCCCCCCCC(=O)OCC

InChI 1/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

InChI_3D 1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

AuxInfo 1/0/N:2,3,5,13,7,9,11,12,10,8,6,4,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10s11;s3;d1;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-5,-8.6603,0;.5,2.5981,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI180101

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180101.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	IAFQYUQIAOWKSB-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	11
Unbranched_Chain	10
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	4.85
logP	4.0803
PSA	26.3
MR	65.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.59904
PM7_Total_Energy_ev	-2540.08993
PM7_Electronic_Energy_ev	-15646.01507
PM7_Dipole_Debye	1.95566
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	1.064
PM7_COSMO_Area_square_ang	311.17
PM7_COSMO_Volue_cubic_ang	312.31
PM7_Electron_Affinity_ev	-1.064
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	11.765
PM7_Global_Hardness_ev	5.8825
PM7_Global_Softness_ev	0.16999575010624735
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.470625
PM7_Electrophilicity_ev	1.9734757543561412
OPENEYE_Name	ethyl undecanoate
SMILES	C(=O)(CCCCCCCCCC)OCC
Canonical_SMILES	CCCCCCCCCCC(=O)OCC
InChI	1/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
InChI_3D	1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
AuxInfo	1/0/N:2,3,5,13,7,9,11,12,10,8,6,4,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10s11;s3;d1;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-5,-8.6603,0;.5,2.5981,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI180101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180101.sdf