CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179735_s0 (95678)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey CYGVOXJONVUXQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

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 5.88

logP 4.8183

PSA 26.3

MR 80.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.59316

PM7_Total_Energy_ev -2989.7291

PM7_Electronic_Energy_ev -21623.04061

PM7_Dipole_Debye 1.89012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.533

PM7_LUMO_Energy_ev 1.082

PM7_COSMO_Area_square_ang 351.83

PM7_COSMO_Volue_cubic_ang 384.14

PM7_Electron_Affinity_ev -1.082

PM7_Ionization_Energy_ev 10.533

PM7_Energy_Gap_ev 11.615

PM7_Global_Hardness_ev 5.8075

PM7_Global_Softness_ev 0.17219113215669393

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.451875

PM7_Electrophilicity_ev 1.9225441455015067

OPENEYE_Name methyl (2~{R},6~{R},10~{R})-2,6,10-trimethyldodecanoate

SMILES C(=O)(C(C)CCCC(C)CCCC(C)CC)OC

Canonical_SMILES CC[C@H](CCC[C@H](CCC[C@H](C(=O)OC)C)C)C

InChI 1/C16H32O2/c1-6-13(2)9-7-10-14(3)11-8-12-15(4)16(17)18-5/h13-15H,6-12H2,1-5H3

InChI_3D 1S/C16H32O2/c1-6-13(2)9-7-10-14(3)11-8-12-15(4)16(17)18-5/h13-15H,6-12H2,1-5H3/t13-,14-,15-/m1/s1

AuxInfo 1/0/N:2,4,5,3,6,7,9,8,12,13,11,10,15,16,14,1,17,18/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s8;s8;s9;s9;s1s3s10;s4s7s12;s5s11s13;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-9.1603,4.134,0;.366,-1.366,0;-6.9282,4,0;-3.4641,2,0;0,1.7321,0;-8.2942,3.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-8.9103,4.567,0;-9.4103,3.701,0;-9.5933,4.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-6.4952,3.75,0;-7.3612,4.25,0;-6.6782,4.433,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-8.5442,3.201,0;-8.0442,4.067,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-6.3122,3.067,0;-6.8122,2.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;

Duplicates ChEBI179735_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179735_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179735_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179735_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	CYGVOXJONVUXQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
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	5.88
logP	4.8183
PSA	26.3
MR	80.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.59316
PM7_Total_Energy_ev	-2989.7291
PM7_Electronic_Energy_ev	-21623.04061
PM7_Dipole_Debye	1.89012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.533
PM7_LUMO_Energy_ev	1.082
PM7_COSMO_Area_square_ang	351.83
PM7_COSMO_Volue_cubic_ang	384.14
PM7_Electron_Affinity_ev	-1.082
PM7_Ionization_Energy_ev	10.533
PM7_Energy_Gap_ev	11.615
PM7_Global_Hardness_ev	5.8075
PM7_Global_Softness_ev	0.17219113215669393
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.451875
PM7_Electrophilicity_ev	1.9225441455015067
OPENEYE_Name	methyl (2~{R},6~{R},10~{R})-2,6,10-trimethyldodecanoate
SMILES	C(=O)(C(C)CCCC(C)CCCC(C)CC)OC
Canonical_SMILES	CC[C@H](CCC[C@H](CCC[C@H](C(=O)OC)C)C)C
InChI	1/C16H32O2/c1-6-13(2)9-7-10-14(3)11-8-12-15(4)16(17)18-5/h13-15H,6-12H2,1-5H3
InChI_3D	1S/C16H32O2/c1-6-13(2)9-7-10-14(3)11-8-12-15(4)16(17)18-5/h13-15H,6-12H2,1-5H3/t13-,14-,15-/m1/s1
AuxInfo	1/0/N:2,4,5,3,6,7,9,8,12,13,11,10,15,16,14,1,17,18/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s8;s8;s9;s9;s1s3s10;s4s7s12;s5s11s13;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-9.1603,4.134,0;.366,-1.366,0;-6.9282,4,0;-3.4641,2,0;0,1.7321,0;-8.2942,3.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-8.9103,4.567,0;-9.4103,3.701,0;-9.5933,4.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-6.4952,3.75,0;-7.3612,4.25,0;-6.6782,4.433,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-8.5442,3.201,0;-8.0442,4.067,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-6.3122,3.067,0;-6.8122,2.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;
Duplicates	ChEBI179735_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179735_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179735_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179735_s0.sdf