CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179970 (95888)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey AAAIZLQILBFRTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 16

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 6.96

logP 5.6407

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.0815

PM7_Total_Energy_ev -3139.95619

PM7_Electronic_Energy_ev -21221.09221

PM7_Dipole_Debye 2.21165

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.804

PM7_LUMO_Energy_ev 1.012

PM7_COSMO_Area_square_ang 393.14

PM7_COSMO_Volue_cubic_ang 402.27

PM7_Electron_Affinity_ev -1.012

PM7_Ionization_Energy_ev 10.804

PM7_Energy_Gap_ev 11.816

PM7_Global_Hardness_ev 5.908

PM7_Global_Softness_ev 0.16926201760324983

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.477

PM7_Electrophilicity_ev 2.0286743398781315

OPENEYE_Name pentadecyl acetate

SMILES C(=O)(C)OCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCOC(=O)C

InChI 1/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-16H2,1-2H3

InChI_3D 1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-16H2,1-2H3

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19/rA:53nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d1;s1s17;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;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;7,13.8564,0;6.5,12.9904,0;6,12.1244,0;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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;6.067,13.2404,0;6.933,12.7404,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;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;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 ChEBI179970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179970.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	AAAIZLQILBFRTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	16
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	6.96
logP	5.6407
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.0815
PM7_Total_Energy_ev	-3139.95619
PM7_Electronic_Energy_ev	-21221.09221
PM7_Dipole_Debye	2.21165
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.804
PM7_LUMO_Energy_ev	1.012
PM7_COSMO_Area_square_ang	393.14
PM7_COSMO_Volue_cubic_ang	402.27
PM7_Electron_Affinity_ev	-1.012
PM7_Ionization_Energy_ev	10.804
PM7_Energy_Gap_ev	11.816
PM7_Global_Hardness_ev	5.908
PM7_Global_Softness_ev	0.16926201760324983
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.477
PM7_Electrophilicity_ev	2.0286743398781315
OPENEYE_Name	pentadecyl acetate
SMILES	C(=O)(C)OCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCOC(=O)C
InChI	1/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-16H2,1-2H3
InChI_3D	1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-16H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19/rA:53nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d1;s1s17;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;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;7,13.8564,0;6.5,12.9904,0;6,12.1244,0;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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;6.067,13.2404,0;6.933,12.7404,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;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;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	ChEBI179970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179970.sdf