CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180116 (96046)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey CKQGCFFDQIFZFA-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 12

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 4.99

logP 4.0803

PSA 26.3

MR 65.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.11387

PM7_Total_Energy_ev -2540.11383

PM7_Electronic_Energy_ev -15510.33571

PM7_Dipole_Debye 2.20747

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev 1.012

PM7_COSMO_Area_square_ang 312.91

PM7_COSMO_Volue_cubic_ang 316.52

PM7_Electron_Affinity_ev -1.012

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 11.82

PM7_Global_Hardness_ev 5.91

PM7_Global_Softness_ev 0.1692047377326565

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.4775

PM7_Electrophilicity_ev 2.029645008460237

OPENEYE_Name undecyl acetate

SMILES C(=O)(C)OCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCOC(=O)C

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

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

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;5.433,10.1423,0;4.567,10.6423,0;5.25,10.8253,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI180116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180116.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	CKQGCFFDQIFZFA-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	12
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	4.99
logP	4.0803
PSA	26.3
MR	65.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.11387
PM7_Total_Energy_ev	-2540.11383
PM7_Electronic_Energy_ev	-15510.33571
PM7_Dipole_Debye	2.20747
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	1.012
PM7_COSMO_Area_square_ang	312.91
PM7_COSMO_Volue_cubic_ang	316.52
PM7_Electron_Affinity_ev	-1.012
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	11.82
PM7_Global_Hardness_ev	5.91
PM7_Global_Softness_ev	0.1692047377326565
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.4775
PM7_Electrophilicity_ev	2.029645008460237
OPENEYE_Name	undecyl acetate
SMILES	C(=O)(C)OCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCOC(=O)C
InChI	1/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
InChI_3D	1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;5.433,10.1423,0;4.567,10.6423,0;5.25,10.8253,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI180116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180116.sdf