CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177818_s0 (94072)

Formula C₂₂H₄₃NO₅

MW 401.59

InChIKey WJVDXGQFPKCLCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 12

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 5.33

logP 4.1411

PSA 83.83

MR 114.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.45086

PM7_Total_Energy_ev -4945.60083

PM7_Electronic_Energy_ev -43611.43849

PM7_Dipole_Debye 17.25523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.774

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 470.32

PM7_COSMO_Volue_cubic_ang 563.23

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 7.774

PM7_Energy_Gap_ev 6.613

PM7_Global_Hardness_ev 3.3065

PM7_Global_Softness_ev 0.3024345985180705

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.826625

PM7_Electrophilicity_ev 3.018078973234538

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

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

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

InChI 1/C22H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(24)16-22(27)28-20(17-21(25)26)18-23(2,3)4/h19-20,24H,5-18H2,1-4H3

InChI_3D 1S/C22H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(24)16-22(27)28-20(17-21(25)26)18-23(2,3)4/h19-20,24H,5-18H2,1-4H3/p+1/t19-,20+/m0/s1

AuxInfo 1/0/N:3,4,5,6,9,10,11,12,13,14,15,16,17,18,19,8,7,20,22,21,1,2,23,27,24,25,26,28/E:(2,3,4)(25,26)/CRV:23+1,25-1/rA:71cCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s7s20;s8s19;s4s5s6s20;s1;d1;d2;s22;s2s21;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;s22;s27;/rC:;-1.134,-2.2321,0;-8.134,-14.3564,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-7.634,-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;1.2321,-1.866,0;.366,-1.366,0;-2.134,-3.9641,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-3,-3.4641,0;-.134,-2.2321,0;-7.701,-14.6064,0;-8.567,-14.1064,0;-8.384,-14.7894,0;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;-8.067,-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;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-1.701,-4.2141,0;-3,-2.9641,0;

Duplicates ChEBI177818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177818_s0.sdf

Formula	C₂₂H₄₃NO₅
MW	401.59
InChIKey	WJVDXGQFPKCLCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	12
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	5.33
logP	4.1411
PSA	83.83
MR	114.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.45086
PM7_Total_Energy_ev	-4945.60083
PM7_Electronic_Energy_ev	-43611.43849
PM7_Dipole_Debye	17.25523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.774
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	470.32
PM7_COSMO_Volue_cubic_ang	563.23
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	7.774
PM7_Energy_Gap_ev	6.613
PM7_Global_Hardness_ev	3.3065
PM7_Global_Softness_ev	0.3024345985180705
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.826625
PM7_Electrophilicity_ev	3.018078973234538
OPENEYE_Name	(3~{R})-3-[(3~{S})-3-hydroxypentadecanoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CC(CCCCCCCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCCCCCCC[C@@H](CC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O)O
InChI	1/C22H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(24)16-22(27)28-20(17-21(25)26)18-23(2,3)4/h19-20,24H,5-18H2,1-4H3
InChI_3D	1S/C22H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(24)16-22(27)28-20(17-21(25)26)18-23(2,3)4/h19-20,24H,5-18H2,1-4H3/p+1/t19-,20+/m0/s1
AuxInfo	1/0/N:3,4,5,6,9,10,11,12,13,14,15,16,17,18,19,8,7,20,22,21,1,2,23,27,24,25,26,28/E:(2,3,4)(25,26)/CRV:23+1,25-1/rA:71cCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s7s20;s8s19;s4s5s6s20;s1;d1;d2;s22;s2s21;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;s22;s27;/rC:;-1.134,-2.2321,0;-8.134,-14.3564,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-7.634,-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;1.2321,-1.866,0;.366,-1.366,0;-2.134,-3.9641,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-3,-3.4641,0;-.134,-2.2321,0;-7.701,-14.6064,0;-8.567,-14.1064,0;-8.384,-14.7894,0;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;-8.067,-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;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-1.701,-4.2141,0;-3,-2.9641,0;
Duplicates	ChEBI177818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177818_s0.sdf