CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28717 (8368)

Formula C₁₇H₃₃NO₄

MW 315.45

InChIKey LZOSYCMHQXPBFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.2198

PSA 63.6

MR 89.2642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.32844

PM7_Total_Energy_ev -3900.60466

PM7_Electronic_Energy_ev -30998.73196

PM7_Dipole_Debye 18.29048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.696

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 375.65

PM7_COSMO_Volue_cubic_ang 437.5

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 7.696

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 3.05491738594328

OPENEYE_Name (3~{R})-3-decanoyloxy-4-(trimethylammonio)butanoate

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

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

InChI 1/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3

InChI_3D 1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1/t15-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,11,13,15,14,12,10,8,7,16,17,1,2,18,19,20,21,22/E:(2,3,4)(19,20)/CRV:18+1,19-1/rA:55cCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13s14;;s7s16;s4s5s6s16;s1;d1;d2;s2s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-1.134,-2.2321,0;-8.5622,.9019,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-7.6962,.4019,0;-2.5,-2.5981,0;-6.8301,-.0981,0;-3.366,-2.0981,0;-5.9641,-.5981,0;-4.2321,-1.5981,0;-5.0981,-1.0981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-.134,-2.2321,0;-8.3122,1.3349,0;-8.8122,.4689,0;-8.9952,1.1519,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.884,-3.5311,0;-1.201,-3.3481,0;-7.9462,-.0311,0;-7.4462,.8349,0;-2.25,-2.1651,0;-2.75,-3.0311,0;-7.0801,-.5311,0;-6.5801,.3349,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-6.2141,-1.0311,0;-5.7141,-.1651,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-5.3481,-1.5311,0;-4.8481,-.6651,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;

Duplicates ChEBI28717;ChEBI68830_s0;ChEBI192248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28717.sdf

Formula	C₁₇H₃₃NO₄
MW	315.45
InChIKey	LZOSYCMHQXPBFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.2198
PSA	63.6
MR	89.2642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.32844
PM7_Total_Energy_ev	-3900.60466
PM7_Electronic_Energy_ev	-30998.73196
PM7_Dipole_Debye	18.29048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.696
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	375.65
PM7_COSMO_Volue_cubic_ang	437.5
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	7.696
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	3.05491738594328
OPENEYE_Name	(3~{R})-3-decanoyloxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3
InChI_3D	1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1/t15-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,11,13,15,14,12,10,8,7,16,17,1,2,18,19,20,21,22/E:(2,3,4)(19,20)/CRV:18+1,19-1/rA:55cCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13s14;;s7s16;s4s5s6s16;s1;d1;d2;s2s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-1.134,-2.2321,0;-8.5622,.9019,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-7.6962,.4019,0;-2.5,-2.5981,0;-6.8301,-.0981,0;-3.366,-2.0981,0;-5.9641,-.5981,0;-4.2321,-1.5981,0;-5.0981,-1.0981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-.134,-2.2321,0;-8.3122,1.3349,0;-8.8122,.4689,0;-8.9952,1.1519,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.884,-3.5311,0;-1.201,-3.3481,0;-7.9462,-.0311,0;-7.4462,.8349,0;-2.25,-2.1651,0;-2.75,-3.0311,0;-7.0801,-.5311,0;-6.5801,.3349,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-6.2141,-1.0311,0;-5.7141,-.1651,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-5.3481,-1.5311,0;-4.8481,-.6651,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;
Duplicates	ChEBI28717;ChEBI68830_s0;ChEBI192248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28717.sdf