CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179734 (95677)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey BPHQSJWFIXIDDC-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 12

Unbranched_Chain 7

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 5.85

logP 4.9624

PSA 26.3

MR 80.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.02315

PM7_Total_Energy_ev -2989.97818

PM7_Electronic_Energy_ev -20508.48429

PM7_Dipole_Debye 2.04744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 363.61

PM7_COSMO_Volue_cubic_ang 380.7

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 11.751

PM7_Global_Hardness_ev 5.8755

PM7_Global_Softness_ev 0.17019828099736192

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.468875

PM7_Electrophilicity_ev 1.951300506339886

OPENEYE_Name 7-methyloctyl 5-methylhexanoate

SMILES C(=O)(CCCC(C)C)OCCCCCCC(C)C

Canonical_SMILES CC(CCCCCCOC(=O)CCCC(C)C)C

InChI 1/C16H32O2/c1-14(2)10-7-5-6-8-13-18-16(17)12-9-11-15(3)4/h14-15H,5-13H2,1-4H3

InChI_3D 1S/C16H32O2/c1-14(2)10-7-5-6-8-13-18-16(17)12-9-11-15(3)4/h14-15H,5-13H2,1-4H3

AuxInfo 1/0/N:4,5,2,3,8,9,10,11,7,13,12,6,14,16,15,1,17,18/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s8;s8;s9;s7;s10;s11;s2s3s12;s4s5s13;d1;s1s14;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-7.5,1.866,0;-8.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-1.5,-2.5981,0;-6.5,.866,0;-1.5,.866,0;-2,-3.4641,0;-7.5,.866,0;1,0,0;-.5,.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-8.5,1.366,0;-9,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-1.567,-3.7141,0;-7.5,.366,0;

Duplicates ChEBI179734

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179734.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	BPHQSJWFIXIDDC-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	12
Unbranched_Chain	7
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	5.85
logP	4.9624
PSA	26.3
MR	80.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.02315
PM7_Total_Energy_ev	-2989.97818
PM7_Electronic_Energy_ev	-20508.48429
PM7_Dipole_Debye	2.04744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	363.61
PM7_COSMO_Volue_cubic_ang	380.7
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	11.751
PM7_Global_Hardness_ev	5.8755
PM7_Global_Softness_ev	0.17019828099736192
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.468875
PM7_Electrophilicity_ev	1.951300506339886
OPENEYE_Name	7-methyloctyl 5-methylhexanoate
SMILES	C(=O)(CCCC(C)C)OCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCOC(=O)CCCC(C)C)C
InChI	1/C16H32O2/c1-14(2)10-7-5-6-8-13-18-16(17)12-9-11-15(3)4/h14-15H,5-13H2,1-4H3
InChI_3D	1S/C16H32O2/c1-14(2)10-7-5-6-8-13-18-16(17)12-9-11-15(3)4/h14-15H,5-13H2,1-4H3
AuxInfo	1/0/N:4,5,2,3,8,9,10,11,7,13,12,6,14,16,15,1,17,18/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s8;s8;s9;s7;s10;s11;s2s3s12;s4s5s13;d1;s1s14;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-7.5,1.866,0;-8.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-1.5,-2.5981,0;-6.5,.866,0;-1.5,.866,0;-2,-3.4641,0;-7.5,.866,0;1,0,0;-.5,.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-8.5,1.366,0;-9,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-1.567,-3.7141,0;-7.5,.366,0;
Duplicates	ChEBI179734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179734.sdf