CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184852_s0_p0 (99541)

Formula C₂₂H₄₇N₂O₅P

MW 450.6

InChIKey AAERQLSYRRXFMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 22

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.0819

PSA 111.82

MR 125.633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.52042

PM7_Total_Energy_ev -5363.05267

PM7_Electronic_Energy_ev -54257.71522

PM7_Dipole_Debye 18.62988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.971

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 451.32

PM7_COSMO_Volue_cubic_ang 622.86

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 7.971

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 3.1247906425821736

OPENEYE_Name [(~{E},2~{S},3~{S})-2-amino-3-hydroxy-heptadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCCCCCCCC/C=C/[C@@H]([C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)N)O

InChI 1/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3

InChI_3D 1S/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3/p+1/b17-16+/t21-,22-/m0/s1

AuxInfo 1/0/N:3,4,5,6,8,10,12,14,16,17,15,13,11,9,7,1,2,18,19,20,22,21,23,24,27,25,26,28,29,30/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s18;;s2;s20s21;s22;s4s5s6s18;;;s21;s19;s20;s25d26s28s29;s1;s2;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;s23;s23;s27;/rC:;-.5,-.866,0;-6,10.3923,0;4.5,-9.5263,0;4.866,-8.1603,0;3.134,-9.1603,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;3.5,-7.7942,0;3,-6.9282,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;4,-8.6603,0;2.866,-4.6962,0;1.134,-5.6962,0;.866,-1.2321,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.116,-8.5933,0;4.616,-7.7272,0;5.299,-7.9103,0;2.884,-8.7272,0;3.384,-9.5933,0;2.701,-9.4103,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.366,-3.5981,0;-.799,-2.8481,0;1.299,-1.4821,0;

Duplicates ChEBI184852_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184852_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184852_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184852_s0_p0.sdf

Formula	C₂₂H₄₇N₂O₅P
MW	450.6
InChIKey	AAERQLSYRRXFMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	22
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.0819
PSA	111.82
MR	125.633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.52042
PM7_Total_Energy_ev	-5363.05267
PM7_Electronic_Energy_ev	-54257.71522
PM7_Dipole_Debye	18.62988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.971
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	451.32
PM7_COSMO_Volue_cubic_ang	622.86
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	7.971
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	3.1247906425821736
OPENEYE_Name	[(~{E},2~{S},3~{S})-2-amino-3-hydroxy-heptadec-4-enyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)N)O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=C/[C@@H]([C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)N)O
InChI	1/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3
InChI_3D	1S/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3/p+1/b17-16+/t21-,22-/m0/s1
AuxInfo	1/0/N:3,4,5,6,8,10,12,14,16,17,15,13,11,9,7,1,2,18,19,20,22,21,23,24,27,25,26,28,29,30/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s18;;s2;s20s21;s22;s4s5s6s18;;;s21;s19;s20;s25d26s28s29;s1;s2;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;s23;s23;s27;/rC:;-.5,-.866,0;-6,10.3923,0;4.5,-9.5263,0;4.866,-8.1603,0;3.134,-9.1603,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;3.5,-7.7942,0;3,-6.9282,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;4,-8.6603,0;2.866,-4.6962,0;1.134,-5.6962,0;.866,-1.2321,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.116,-8.5933,0;4.616,-7.7272,0;5.299,-7.9103,0;2.884,-8.7272,0;3.384,-9.5933,0;2.701,-9.4103,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.366,-3.5981,0;-.799,-2.8481,0;1.299,-1.4821,0;
Duplicates	ChEBI184852_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184852_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184852_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184852_s0_p0.sdf