CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179971_s0 (95889)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey SFSSSWKTUWDGQW-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 14

Unbranched_Chain 12

Chiral_Centers 1

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 6.72

logP 5.4966

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.5091

PM7_Total_Energy_ev -3139.91384

PM7_Electronic_Energy_ev -21625.20295

PM7_Dipole_Debye 2.2262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev 1.014

PM7_COSMO_Area_square_ang 386.98

PM7_COSMO_Volue_cubic_ang 403.15

PM7_Electron_Affinity_ev -1.014

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 11.808

PM7_Global_Hardness_ev 5.904

PM7_Global_Softness_ev 0.16937669376693767

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.476

PM7_Electrophilicity_ev 2.025076219512195

OPENEYE_Name [(12~{R})-12-methyltetradecyl] acetate

SMILES C(=O)(C)OCCCCCCCCCCCC(C)CC

Canonical_SMILES CC[C@H](CCCCCCCCCCCOC(=O)C)C

InChI 1/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3

InChI_3D 1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s4s5s15;d1;s1s16;s2;s2;s2;s3;s3;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;s16;s16;s17;/rC:;-.5,-.866,0;-14.5,.866,0;-12.5,1.866,0;-13.5,.866,0;-6.5,.866,0;-7.5,.866,0;-5.5,.866,0;-8.5,.866,0;-4.5,.866,0;-9.5,.866,0;-3.5,.866,0;-10.5,.866,0;-2.5,.866,0;-11.5,.866,0;-1.5,.866,0;-12.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-14.5,1.366,0;-14.5,.366,0;-15,.866,0;-12,1.866,0;-13,1.866,0;-12.5,2.366,0;-13.5,.366,0;-13.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-5.5,.366,0;-5.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-11.5,1.366,0;-11.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-12.5,.366,0;

Duplicates ChEBI179971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179971_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179971_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179971_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	SFSSSWKTUWDGQW-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	14
Unbranched_Chain	12
Chiral_Centers	1
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	6.72
logP	5.4966
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.5091
PM7_Total_Energy_ev	-3139.91384
PM7_Electronic_Energy_ev	-21625.20295
PM7_Dipole_Debye	2.2262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	1.014
PM7_COSMO_Area_square_ang	386.98
PM7_COSMO_Volue_cubic_ang	403.15
PM7_Electron_Affinity_ev	-1.014
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	11.808
PM7_Global_Hardness_ev	5.904
PM7_Global_Softness_ev	0.16937669376693767
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.476
PM7_Electrophilicity_ev	2.025076219512195
OPENEYE_Name	[(12~{R})-12-methyltetradecyl] acetate
SMILES	C(=O)(C)OCCCCCCCCCCCC(C)CC
Canonical_SMILES	CC[C@H](CCCCCCCCCCCOC(=O)C)C
InChI	1/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3
InChI_3D	1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s4s5s15;d1;s1s16;s2;s2;s2;s3;s3;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;s16;s16;s17;/rC:;-.5,-.866,0;-14.5,.866,0;-12.5,1.866,0;-13.5,.866,0;-6.5,.866,0;-7.5,.866,0;-5.5,.866,0;-8.5,.866,0;-4.5,.866,0;-9.5,.866,0;-3.5,.866,0;-10.5,.866,0;-2.5,.866,0;-11.5,.866,0;-1.5,.866,0;-12.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-14.5,1.366,0;-14.5,.366,0;-15,.866,0;-12,1.866,0;-13,1.866,0;-12.5,2.366,0;-13.5,.366,0;-13.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-5.5,.366,0;-5.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-11.5,1.366,0;-11.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-12.5,.366,0;
Duplicates	ChEBI179971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179971_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179971_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179971_s0.sdf