CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18102 (6825)

Formula C₁₅H₂₉NO₄

MW 287.4

InChIKey CXTATJFJDMJMIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 7

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 2.89

logP 2.4396

PSA 63.6

MR 79.6502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.27634

PM7_Total_Energy_ev -3600.68141

PM7_Electronic_Energy_ev -27558.76564

PM7_Dipole_Debye 18.20521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.691

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 335.35

PM7_COSMO_Volue_cubic_ang 398.4

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 7.691

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 3.048059340320592

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

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

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

InChI 1/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3

InChI_3D 1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,11,13,12,10,8,7,14,15,1,2,16,17,18,19,20/E:(2,3,4)(17,18)/CRV:16+1,17-1/rA:49cCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11s12;;s7s14;s4s5s6s14;s1;d1;d2;s2s15;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;/rC:;-1.134,-2.2321,0;-4.634,-8.2942,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-4.134,-7.4282,0;-2.134,-3.9641,0;-3.634,-6.5622,0;-2.634,-4.8301,0;-3.134,-5.6962,0;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;-4.201,-8.5442,0;-5.067,-8.0442,0;-4.884,-8.7272,0;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;-2.067,-2.8481,0;-1.201,-3.3481,0;-4.567,-7.1782,0;-3.701,-7.6782,0;-2.567,-3.7141,0;-1.701,-4.2141,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-3.567,-5.4462,0;-2.701,-5.9462,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;

Duplicates ChEBI18102;ChEBI73039_s0;ChEBI86051;ChEBI192247

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18102.sdf

Formula	C₁₅H₂₉NO₄
MW	287.4
InChIKey	CXTATJFJDMJMIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	7
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	2.89
logP	2.4396
PSA	63.6
MR	79.6502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.27634
PM7_Total_Energy_ev	-3600.68141
PM7_Electronic_Energy_ev	-27558.76564
PM7_Dipole_Debye	18.20521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.691
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	335.35
PM7_COSMO_Volue_cubic_ang	398.4
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	7.691
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	3.048059340320592
OPENEYE_Name	(3~{R})-3-octanoyloxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCC)[O-]
Canonical_SMILES	CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3
InChI_3D	1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,11,13,12,10,8,7,14,15,1,2,16,17,18,19,20/E:(2,3,4)(17,18)/CRV:16+1,17-1/rA:49cCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11s12;;s7s14;s4s5s6s14;s1;d1;d2;s2s15;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;/rC:;-1.134,-2.2321,0;-4.634,-8.2942,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-4.134,-7.4282,0;-2.134,-3.9641,0;-3.634,-6.5622,0;-2.634,-4.8301,0;-3.134,-5.6962,0;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;-4.201,-8.5442,0;-5.067,-8.0442,0;-4.884,-8.7272,0;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;-2.067,-2.8481,0;-1.201,-3.3481,0;-4.567,-7.1782,0;-3.701,-7.6782,0;-2.567,-3.7141,0;-1.701,-4.2141,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-3.567,-5.4462,0;-2.701,-5.9462,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;
Duplicates	ChEBI18102;ChEBI73039_s0;ChEBI86051;ChEBI192247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18102.sdf