CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17490 (6416)

Formula C₂₃H₄₅NO₄

MW 399.61

InChIKey XOMRRQXKHMYMOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 6.85

logP 5.5604

PSA 63.6

MR 118.106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.27206

PM7_Total_Energy_ev -4800.3671

PM7_Electronic_Energy_ev -41227.13479

PM7_Dipole_Debye 18.37239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.701

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 495.86

PM7_COSMO_Volue_cubic_ang 574.6

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 7.701

PM7_Energy_Gap_ev 6.491

PM7_Global_Hardness_ev 3.2455

PM7_Global_Softness_ev 0.30811893390848866

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -0.811375

PM7_Electrophilicity_ev 3.058308465567709

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

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

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

InChI 1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3

InChI_3D 1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1/t21-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,11,13,15,17,19,21,20,18,16,14,12,10,8,7,22,23,1,2,24,25,26,27,28/E:(2,3,4)(25,26)/CRV:24+1,25-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s7s22;s4s5s6s22;s1;d1;d2;s2s23;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;-1.134,-2.2321,0;-8.634,-15.2224,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-8.134,-14.3564,0;-2.134,-3.9641,0;-7.634,-13.4904,0;-2.634,-4.8301,0;-7.134,-12.6244,0;-3.134,-5.6962,0;-6.634,-11.7583,0;-3.634,-6.5622,0;-6.134,-10.8923,0;-4.134,-7.4282,0;-5.634,-10.0263,0;-4.634,-8.2942,0;-5.134,-9.1603,0;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;-8.201,-15.4724,0;-9.067,-14.9724,0;-8.884,-15.6554,0;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;-8.567,-14.1064,0;-7.701,-14.6064,0;-1.701,-4.2141,0;-2.567,-3.7141,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-7.567,-12.3744,0;-6.701,-12.8744,0;-2.701,-5.9462,0;-3.567,-5.4462,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-3.201,-6.8122,0;-4.067,-6.3122,0;-6.567,-10.6423,0;-5.701,-11.1423,0;-3.701,-7.6782,0;-4.567,-7.1782,0;-6.067,-9.7763,0;-5.201,-10.2763,0;-4.201,-8.5442,0;-5.067,-8.0442,0;-5.567,-8.9103,0;-4.701,-9.4103,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;

Duplicates ChEBI17490;ChEBI73067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17490.sdf

Formula	C₂₃H₄₅NO₄
MW	399.61
InChIKey	XOMRRQXKHMYMOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	6.85
logP	5.5604
PSA	63.6
MR	118.106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.27206
PM7_Total_Energy_ev	-4800.3671
PM7_Electronic_Energy_ev	-41227.13479
PM7_Dipole_Debye	18.37239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.701
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	495.86
PM7_COSMO_Volue_cubic_ang	574.6
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	7.701
PM7_Energy_Gap_ev	6.491
PM7_Global_Hardness_ev	3.2455
PM7_Global_Softness_ev	0.30811893390848866
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-0.811375
PM7_Electrophilicity_ev	3.058308465567709
OPENEYE_Name	(3~{R})-3-hexadecanoyloxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3
InChI_3D	1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1/t21-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,11,13,15,17,19,21,20,18,16,14,12,10,8,7,22,23,1,2,24,25,26,27,28/E:(2,3,4)(25,26)/CRV:24+1,25-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s7s22;s4s5s6s22;s1;d1;d2;s2s23;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;-1.134,-2.2321,0;-8.634,-15.2224,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-8.134,-14.3564,0;-2.134,-3.9641,0;-7.634,-13.4904,0;-2.634,-4.8301,0;-7.134,-12.6244,0;-3.134,-5.6962,0;-6.634,-11.7583,0;-3.634,-6.5622,0;-6.134,-10.8923,0;-4.134,-7.4282,0;-5.634,-10.0263,0;-4.634,-8.2942,0;-5.134,-9.1603,0;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;-8.201,-15.4724,0;-9.067,-14.9724,0;-8.884,-15.6554,0;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;-8.567,-14.1064,0;-7.701,-14.6064,0;-1.701,-4.2141,0;-2.567,-3.7141,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-7.567,-12.3744,0;-6.701,-12.8744,0;-2.701,-5.9462,0;-3.567,-5.4462,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-3.201,-6.8122,0;-4.067,-6.3122,0;-6.567,-10.6423,0;-5.701,-11.1423,0;-3.701,-7.6782,0;-4.567,-7.1782,0;-6.067,-9.7763,0;-5.201,-10.2763,0;-4.201,-8.5442,0;-5.067,-8.0442,0;-5.567,-8.9103,0;-4.701,-9.4103,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;
Duplicates	ChEBI17490;ChEBI73067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17490.sdf