CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177809_s0 (94061)

Formula C₁₉H₃₅NO₅

MW 357.49

InChIKey SQCGUQKRQFIHJL-HPHMPNDVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.348

PSA 95.69

MR 98.9244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.82959

PM7_Total_Energy_ev -4471.30449

PM7_Electronic_Energy_ev -37357.49659

PM7_Dipole_Debye 0.76945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 407.83

PM7_COSMO_Volue_cubic_ang 494.73

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 11.215

PM7_Global_Hardness_ev 5.6075

PM7_Global_Softness_ev 0.17833259028087384

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.401875

PM7_Electrophilicity_ev 2.115182367365136

OPENEYE_Name [(2~{S})-3-amino-2-octanoyloxy-3-oxo-propyl] octanoate

SMILES C(=O)(C(COC(=O)CCCCCCC)OC(=O)CCCCCCC)N

Canonical_SMILES CCCCCCCC(=O)OC[C@@H](C(=O)N)OC(=O)CCCCCCC

InChI 1/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23)/f/h20H2

InChI_3D 1S/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23)/t16-/m0/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,14,15,10,11,6,7,18,19,2,3,1,20,22,23,21,24,25/F:m/rA:60cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s1;d1;d2;d3;s2s18;s3s19;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;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;2.0981,-1.366,0;-.5,-2.5981,0;8.1603,-4.866,0;-4,-8.6603,0;2.9641,-1.866,0;-1,-3.4641,0;7.2942,-4.366,0;-3.5,-7.7942,0;3.8301,-2.366,0;-1.5,-4.3301,0;6.4282,-3.866,0;-3,-6.9282,0;4.6962,-2.866,0;-2,-5.1962,0;5.5622,-3.366,0;-2.5,-6.0622,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.0981,-.366,0;.5,-2.5981,0;1.2321,-1.866,0;-1,-1.7321,0;8.4103,-4.433,0;7.9103,-5.299,0;8.5933,-5.116,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-4.25,-9.0933,0;2.7141,-2.299,0;3.2141,-1.433,0;-1.433,-3.2141,0;-.567,-3.7141,0;7.0442,-4.799,0;7.5442,-3.933,0;-3.067,-8.0442,0;-3.933,-7.5442,0;4.0801,-1.933,0;3.5801,-2.799,0;-1.933,-4.0801,0;-1.067,-4.5801,0;6.1782,-4.299,0;6.6782,-3.433,0;-2.567,-7.1782,0;-3.433,-6.6782,0;4.9462,-2.433,0;4.4462,-3.299,0;-2.433,-4.9462,0;-1.567,-5.4462,0;5.3122,-3.799,0;5.8122,-2.933,0;-2.067,-6.3122,0;-2.933,-5.8122,0;.616,-.933,0;.116,-1.799,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI177809_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177809_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177809_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177809_s0.sdf

Formula	C₁₉H₃₅NO₅
MW	357.49
InChIKey	SQCGUQKRQFIHJL-HPHMPNDVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.348
PSA	95.69
MR	98.9244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.82959
PM7_Total_Energy_ev	-4471.30449
PM7_Electronic_Energy_ev	-37357.49659
PM7_Dipole_Debye	0.76945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	407.83
PM7_COSMO_Volue_cubic_ang	494.73
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	11.215
PM7_Global_Hardness_ev	5.6075
PM7_Global_Softness_ev	0.17833259028087384
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.401875
PM7_Electrophilicity_ev	2.115182367365136
OPENEYE_Name	[(2~{S})-3-amino-2-octanoyloxy-3-oxo-propyl] octanoate
SMILES	C(=O)(C(COC(=O)CCCCCCC)OC(=O)CCCCCCC)N
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](C(=O)N)OC(=O)CCCCCCC
InChI	1/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23)/f/h20H2
InChI_3D	1S/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23)/t16-/m0/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,14,15,10,11,6,7,18,19,2,3,1,20,22,23,21,24,25/F:m/rA:60cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s1;d1;d2;d3;s2s18;s3s19;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;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;2.0981,-1.366,0;-.5,-2.5981,0;8.1603,-4.866,0;-4,-8.6603,0;2.9641,-1.866,0;-1,-3.4641,0;7.2942,-4.366,0;-3.5,-7.7942,0;3.8301,-2.366,0;-1.5,-4.3301,0;6.4282,-3.866,0;-3,-6.9282,0;4.6962,-2.866,0;-2,-5.1962,0;5.5622,-3.366,0;-2.5,-6.0622,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.0981,-.366,0;.5,-2.5981,0;1.2321,-1.866,0;-1,-1.7321,0;8.4103,-4.433,0;7.9103,-5.299,0;8.5933,-5.116,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-4.25,-9.0933,0;2.7141,-2.299,0;3.2141,-1.433,0;-1.433,-3.2141,0;-.567,-3.7141,0;7.0442,-4.799,0;7.5442,-3.933,0;-3.067,-8.0442,0;-3.933,-7.5442,0;4.0801,-1.933,0;3.5801,-2.799,0;-1.933,-4.0801,0;-1.067,-4.5801,0;6.1782,-4.299,0;6.6782,-3.433,0;-2.567,-7.1782,0;-3.433,-6.6782,0;4.9462,-2.433,0;4.4462,-3.299,0;-2.433,-4.9462,0;-1.567,-5.4462,0;5.3122,-3.799,0;5.8122,-2.933,0;-2.067,-6.3122,0;-2.933,-5.8122,0;.616,-.933,0;.116,-1.799,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI177809_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177809_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177809_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177809_s0.sdf