CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188406 (102735)

Formula C₁₅H₂₈O₂

MW 240.38

InChIKey OWVXGQYJMSFRBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 17

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 5.19

logP 5.2724

PSA 26.3

MR 75.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.37699

PM7_Total_Energy_ev -2811.91956

PM7_Electronic_Energy_ev -19915.77829

PM7_Dipole_Debye 2.06324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 310.18

PM7_COSMO_Volue_cubic_ang 361.21

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 10.392

PM7_Global_Hardness_ev 5.196

PM7_Global_Softness_ev 0.1924557351809084

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.299

PM7_Electrophilicity_ev 1.8570485950731332

OPENEYE_Name [(~{E})-tetradec-8-enyl] formate

SMILES C(=CCCCCCCCOC=O)CCCCC

Canonical_SMILES CCCCC/C=C/CCCCCCCOC=O

InChI 1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16/h6-7,15H,2-5,8-14H2,1H3

InChI_3D 1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16/h6-7,15H,2-5,8-14H2,1H3/b7-6+

AuxInfo 1/0/N:4,7,10,8,5,1,2,6,9,11,12,13,14,15,3,16,17/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s4;s5;s6;s7s8;s9;s11;s12;s13;s14;d3;s3s15;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;3,-8.6603,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;3.25,-9.0933,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;

Duplicates ChEBI188406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188406.sdf

Formula	C₁₅H₂₈O₂
MW	240.38
InChIKey	OWVXGQYJMSFRBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	17
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	5.19
logP	5.2724
PSA	26.3
MR	75.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.37699
PM7_Total_Energy_ev	-2811.91956
PM7_Electronic_Energy_ev	-19915.77829
PM7_Dipole_Debye	2.06324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	310.18
PM7_COSMO_Volue_cubic_ang	361.21
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	10.392
PM7_Global_Hardness_ev	5.196
PM7_Global_Softness_ev	0.1924557351809084
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.299
PM7_Electrophilicity_ev	1.8570485950731332
OPENEYE_Name	[(~{E})-tetradec-8-enyl] formate
SMILES	C(=CCCCCCCCOC=O)CCCCC
Canonical_SMILES	CCCCC/C=C/CCCCCCCOC=O
InChI	1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16/h6-7,15H,2-5,8-14H2,1H3
InChI_3D	1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16/h6-7,15H,2-5,8-14H2,1H3/b7-6+
AuxInfo	1/0/N:4,7,10,8,5,1,2,6,9,11,12,13,14,15,3,16,17/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s4;s5;s6;s7s8;s9;s11;s12;s13;s14;d3;s3s15;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;3,-8.6603,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;3.25,-9.0933,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;
Duplicates	ChEBI188406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188406.sdf