CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180114 (96044)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey WPSGFSPBRBRLIQ-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 12

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 5.26

logP 4.7162

PSA 26.3

MR 66.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.46147

PM7_Total_Energy_ev -2539.7831

PM7_Electronic_Energy_ev -15372.71672

PM7_Dipole_Debye 2.19292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 312.66

PM7_COSMO_Volue_cubic_ang 316.51

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 11.71

PM7_Global_Hardness_ev 5.855

PM7_Global_Softness_ev 0.1707941929974381

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.46375

PM7_Electrophilicity_ev 2.202056703672075

OPENEYE_Name dodecyl formate

SMILES C(=O)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC=O

InChI 1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-12H2,1H3

InChI_3D 1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-12H2,1H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d1;s1s13;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;5.5,-11.2583,0;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;-.25,.433,0;5.067,-11.5083,0;5.933,-11.0083,0;5.75,-11.6913,0;5.433,-10.1423,0;4.567,-10.6423,0;4.933,-9.2763,0;4.067,-9.7763,0;4.433,-8.4103,0;3.567,-8.9103,0;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;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;-.433,-1.9821,0;.433,-1.4821,0;

Duplicates ChEBI180114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180114.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	WPSGFSPBRBRLIQ-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	12
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	5.26
logP	4.7162
PSA	26.3
MR	66.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.46147
PM7_Total_Energy_ev	-2539.7831
PM7_Electronic_Energy_ev	-15372.71672
PM7_Dipole_Debye	2.19292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	312.66
PM7_COSMO_Volue_cubic_ang	316.51
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	11.71
PM7_Global_Hardness_ev	5.855
PM7_Global_Softness_ev	0.1707941929974381
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.46375
PM7_Electrophilicity_ev	2.202056703672075
OPENEYE_Name	dodecyl formate
SMILES	C(=O)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC=O
InChI	1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-12H2,1H3
InChI_3D	1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-12H2,1H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d1;s1s13;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;5.5,-11.2583,0;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;-.25,.433,0;5.067,-11.5083,0;5.933,-11.0083,0;5.75,-11.6913,0;5.433,-10.1423,0;4.567,-10.6423,0;4.933,-9.2763,0;4.067,-9.7763,0;4.433,-8.4103,0;3.567,-8.9103,0;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;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;-.433,-1.9821,0;.433,-1.4821,0;
Duplicates	ChEBI180114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180114.sdf