CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178068_s0 (94236)

Formula C₁₉H₃₇NO₅

MW 359.51

InChIKey WUPDUDXZKOLFLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.3608

PSA 94.83

MR 100.155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.62664

PM7_Total_Energy_ev -4496.15843

PM7_Electronic_Energy_ev -35160.06554

PM7_Dipole_Debye 10.38644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 431.06

PM7_COSMO_Volue_cubic_ang 484.47

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.769731282051282

OPENEYE_Name (3~{S})-3,15-dihydroxy-4-oxo-3-[(trimethylammonio)methyl]pentadecanoate

SMILES C(=O)(CCCCCCCCCCCO)C(CC(=O)[O-])(C[N+](C)(C)C)O

Canonical_SMILES OCCCCCCCCCCCC(=O)[C@@](C[N+](C)(C)C)(CC(=O)O)O

InChI 1/C19H37NO5/c1-20(2,3)16-19(25,15-18(23)24)17(22)13-11-9-7-5-4-6-8-10-12-14-21/h21,25H,4-16H2,1-3H3

InChI_3D 1S/C19H37NO5/c1-20(2,3)16-19(25,15-18(23)24)17(22)13-11-9-7-5-4-6-8-10-12-14-21/h21,25H,4-16H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/0/N:3,4,5,12,11,13,10,14,9,15,8,16,6,18,7,17,1,2,19,20,24,22,21,23,25/E:(1,2,3)(23,24)/CRV:20+1,23-1/rA:62cCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;;s16;s1s7s17;s3s4s5s17;s2;d1;d2;s18;s19;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;s15;s16;s16;s17;s17;s18;s18;s24;s25;/rC:;-1.5,2.5981,0;2.0981,2.366,0;1.7321,1,0;.7321,2.7321,0;-.5,-.866,0;-1,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;.366,1.366,0;-5.5,-9.5263,0;-.5,.866,0;1.2321,1.866,0;-2.5,2.5981,0;1,0,0;-1,3.4641,0;-6,-10.3923,0;-1.366,.366,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;1.299,.75,0;2.1651,1.25,0;1.9821,.567,0;1.1651,2.9821,0;.299,2.4821,0;.4821,3.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;.116,1.799,0;.616,.933,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-10.8253,0;-1.799,.616,0;

Duplicates ChEBI178068_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178068_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178068_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178068_s0.sdf

Formula	C₁₉H₃₇NO₅
MW	359.51
InChIKey	WUPDUDXZKOLFLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.3608
PSA	94.83
MR	100.155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.62664
PM7_Total_Energy_ev	-4496.15843
PM7_Electronic_Energy_ev	-35160.06554
PM7_Dipole_Debye	10.38644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	431.06
PM7_COSMO_Volue_cubic_ang	484.47
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.769731282051282
OPENEYE_Name	(3~{S})-3,15-dihydroxy-4-oxo-3-[(trimethylammonio)methyl]pentadecanoate
SMILES	C(=O)(CCCCCCCCCCCO)C(CC(=O)[O-])(C[N+](C)(C)C)O
Canonical_SMILES	OCCCCCCCCCCCC(=O)[C@@](C[N+](C)(C)C)(CC(=O)O)O
InChI	1/C19H37NO5/c1-20(2,3)16-19(25,15-18(23)24)17(22)13-11-9-7-5-4-6-8-10-12-14-21/h21,25H,4-16H2,1-3H3
InChI_3D	1S/C19H37NO5/c1-20(2,3)16-19(25,15-18(23)24)17(22)13-11-9-7-5-4-6-8-10-12-14-21/h21,25H,4-16H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/0/N:3,4,5,12,11,13,10,14,9,15,8,16,6,18,7,17,1,2,19,20,24,22,21,23,25/E:(1,2,3)(23,24)/CRV:20+1,23-1/rA:62cCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;;s16;s1s7s17;s3s4s5s17;s2;d1;d2;s18;s19;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;s15;s16;s16;s17;s17;s18;s18;s24;s25;/rC:;-1.5,2.5981,0;2.0981,2.366,0;1.7321,1,0;.7321,2.7321,0;-.5,-.866,0;-1,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;.366,1.366,0;-5.5,-9.5263,0;-.5,.866,0;1.2321,1.866,0;-2.5,2.5981,0;1,0,0;-1,3.4641,0;-6,-10.3923,0;-1.366,.366,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;1.299,.75,0;2.1651,1.25,0;1.9821,.567,0;1.1651,2.9821,0;.299,2.4821,0;.4821,3.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;.116,1.799,0;.616,.933,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-10.8253,0;-1.799,.616,0;
Duplicates	ChEBI178068_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178068_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178068_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178068_s0.sdf