CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102135_s0 (2301)

Formula C₂₄H₅₁N₂O₅P

MW 478.65

InChIKey MCODYWHHVJCWDL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 24

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 6.2031

PSA 94.67

MR 134.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.56715

PM7_Total_Energy_ev -5664.6372

PM7_Electronic_Energy_ev -48053.38016

PM7_Dipole_Debye 17.35199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.121

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 582.65

PM7_COSMO_Volue_cubic_ang 649.8

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.121

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.6835575040783035

OPENEYE_Name [(2~{R})-2-(hexadecanoylamino)propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)NC(C)COP(=O)([O-])OCC[N+](C)(C)C

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

InChI 1/C24H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(2)22-31-32(28,29)30-21-20-26(3,4)5/h23H,6-22H2,1-5H3,(H-,25,27,28,29)/f/h25H

InChI_3D 1S/C24H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(2)22-31-32(28,29)30-21-20-26(3,4)5/h23H,6-22H2,1-5H3,(H-,25,27,28,29)/p+1/t23-/m1/s1

AuxInfo 1/2/N:2,3,4,5,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,21,22,23,24,1,25,26,28,27,29,30,31,32/E:(3,4,5)(28,29)/F:m/E:m/CRV:26+1,28-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;;s3s23;s1s24;s4s5s6s21;;d1;;s22;s23;s27d29s30s31;s2;s2;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;s21;s22;s22;s23;s23;s24;s25;/rC:;-7.5,-12.9904,0;-2.5,.866,0;-1.5,8.866,0;-.5,7.866,0;-2.5,7.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-1.5,6.866,0;-1.5,5.866,0;-1.5,1.866,0;-1.5,.866,0;-.5,.866,0;-1.5,7.866,0;-.5,3.866,0;1,0,0;-2.5,3.866,0;-1.5,4.866,0;-1.5,2.866,0;-1.5,3.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2.5,1.366,0;-3,.866,0;-2.5,.366,0;-2,8.866,0;-1,8.866,0;-1.5,9.366,0;-.5,8.366,0;-.5,7.366,0;0,7.866,0;-2.5,7.366,0;-2.5,8.366,0;-3,7.866,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2,6.866,0;-1,6.866,0;-2,5.866,0;-1,5.866,0;-1,1.866,0;-2,1.866,0;-1.5,.366,0;-.25,1.299,0;

Duplicates CHEMBL102135_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102135_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102135_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102135_s0.sdf

Formula	C₂₄H₅₁N₂O₅P
MW	478.65
InChIKey	MCODYWHHVJCWDL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	24
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	6.2031
PSA	94.67
MR	134.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.56715
PM7_Total_Energy_ev	-5664.6372
PM7_Electronic_Energy_ev	-48053.38016
PM7_Dipole_Debye	17.35199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.121
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	582.65
PM7_COSMO_Volue_cubic_ang	649.8
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.121
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.6835575040783035
OPENEYE_Name	[(2~{R})-2-(hexadecanoylamino)propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(C)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)C
InChI	1/C24H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(2)22-31-32(28,29)30-21-20-26(3,4)5/h23H,6-22H2,1-5H3,(H-,25,27,28,29)/f/h25H
InChI_3D	1S/C24H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(2)22-31-32(28,29)30-21-20-26(3,4)5/h23H,6-22H2,1-5H3,(H-,25,27,28,29)/p+1/t23-/m1/s1
AuxInfo	1/2/N:2,3,4,5,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,21,22,23,24,1,25,26,28,27,29,30,31,32/E:(3,4,5)(28,29)/F:m/E:m/CRV:26+1,28-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;;s3s23;s1s24;s4s5s6s21;;d1;;s22;s23;s27d29s30s31;s2;s2;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;s21;s22;s22;s23;s23;s24;s25;/rC:;-7.5,-12.9904,0;-2.5,.866,0;-1.5,8.866,0;-.5,7.866,0;-2.5,7.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-1.5,6.866,0;-1.5,5.866,0;-1.5,1.866,0;-1.5,.866,0;-.5,.866,0;-1.5,7.866,0;-.5,3.866,0;1,0,0;-2.5,3.866,0;-1.5,4.866,0;-1.5,2.866,0;-1.5,3.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2.5,1.366,0;-3,.866,0;-2.5,.366,0;-2,8.866,0;-1,8.866,0;-1.5,9.366,0;-.5,8.366,0;-.5,7.366,0;0,7.866,0;-2.5,7.366,0;-2.5,8.366,0;-3,7.866,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2,6.866,0;-1,6.866,0;-2,5.866,0;-1,5.866,0;-1,1.866,0;-2,1.866,0;-1.5,.366,0;-.25,1.299,0;
Duplicates	CHEMBL102135_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102135_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102135_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102135_s0.sdf