CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178531_s0 (94661)

Formula C₂₃H₄₅NO₅

MW 415.61

InChIKey FTHDWNHGQYFLST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 22

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 4.5312

PSA 83.83

MR 119.268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.37177

PM7_Total_Energy_ev -5095.51348

PM7_Electronic_Energy_ev -48072.90394

PM7_Dipole_Debye 17.3366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.876

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 473

PM7_COSMO_Volue_cubic_ang 587.9

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 7.876

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 3.2081097412480974

OPENEYE_Name (3~{R})-3-[(2~{S})-2-hydroxyhexadecanoyl]oxy-4-(trimethylammonio)butanoate

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

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

InChI 1/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23(28)29-20(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3

InChI_3D 1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23(28)29-20(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3/p+1/t20-,21+/m1/s1

AuxInfo 1/0/N:3,4,5,6,8,9,10,11,12,13,14,15,16,17,18,19,20,7,21,23,22,1,2,24,28,25,26,27,29/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s2s20;s7s21;s4s5s6s21;s1;d1;d2;s22;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;s23;s28;/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;-8.134,-14.3564,0;-7.634,-13.4904,0;-7.134,-12.6244,0;-6.634,-11.7583,0;-6.134,-10.8923,0;-5.634,-10.0263,0;-5.134,-9.1603,0;-4.634,-8.2942,0;-4.134,-7.4282,0;-3.634,-6.5622,0;-3.134,-5.6962,0;-2.634,-4.8301,0;-2.134,-3.9641,0;1.2321,-1.866,0;-1.634,-3.0981,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-2.5,-2.5981,0;-.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;-8.567,-14.1064,0;-7.701,-14.6064,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-7.567,-12.3744,0;-6.701,-12.8744,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-6.567,-10.6423,0;-5.701,-11.1423,0;-6.067,-9.7763,0;-5.201,-10.2763,0;-5.567,-8.9103,0;-4.701,-9.4103,0;-4.201,-8.5442,0;-5.067,-8.0442,0;-3.701,-7.6782,0;-4.567,-7.1782,0;-3.201,-6.8122,0;-4.067,-6.3122,0;-2.701,-5.9462,0;-3.567,-5.4462,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-1.701,-4.2141,0;-2.567,-3.7141,0;.9821,-2.299,0;1.4821,-1.433,0;-1.201,-3.3481,0;.616,-.933,0;-2.5,-2.0981,0;

Duplicates ChEBI178531_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178531_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178531_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178531_s0.sdf

Formula	C₂₃H₄₅NO₅
MW	415.61
InChIKey	FTHDWNHGQYFLST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	22
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	4.5312
PSA	83.83
MR	119.268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.37177
PM7_Total_Energy_ev	-5095.51348
PM7_Electronic_Energy_ev	-48072.90394
PM7_Dipole_Debye	17.3366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.876
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	473
PM7_COSMO_Volue_cubic_ang	587.9
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	7.876
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	3.2081097412480974
OPENEYE_Name	(3~{R})-3-[(2~{S})-2-hydroxyhexadecanoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)C(CCCCCCCCCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](C(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O)O
InChI	1/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23(28)29-20(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3
InChI_3D	1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23(28)29-20(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3/p+1/t20-,21+/m1/s1
AuxInfo	1/0/N:3,4,5,6,8,9,10,11,12,13,14,15,16,17,18,19,20,7,21,23,22,1,2,24,28,25,26,27,29/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s2s20;s7s21;s4s5s6s21;s1;d1;d2;s22;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;s23;s28;/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;-8.134,-14.3564,0;-7.634,-13.4904,0;-7.134,-12.6244,0;-6.634,-11.7583,0;-6.134,-10.8923,0;-5.634,-10.0263,0;-5.134,-9.1603,0;-4.634,-8.2942,0;-4.134,-7.4282,0;-3.634,-6.5622,0;-3.134,-5.6962,0;-2.634,-4.8301,0;-2.134,-3.9641,0;1.2321,-1.866,0;-1.634,-3.0981,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-2.5,-2.5981,0;-.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;-8.567,-14.1064,0;-7.701,-14.6064,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-7.567,-12.3744,0;-6.701,-12.8744,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-6.567,-10.6423,0;-5.701,-11.1423,0;-6.067,-9.7763,0;-5.201,-10.2763,0;-5.567,-8.9103,0;-4.701,-9.4103,0;-4.201,-8.5442,0;-5.067,-8.0442,0;-3.701,-7.6782,0;-4.567,-7.1782,0;-3.201,-6.8122,0;-4.067,-6.3122,0;-2.701,-5.9462,0;-3.567,-5.4462,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-1.701,-4.2141,0;-2.567,-3.7141,0;.9821,-2.299,0;1.4821,-1.433,0;-1.201,-3.3481,0;.616,-.933,0;-2.5,-2.0981,0;
Duplicates	ChEBI178531_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178531_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178531_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178531_s0.sdf