CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101890_s0 (2034)

Formula C₂₃H₄₉N₂O₅P

MW 464.62

InChIKey HTOWYBHBFVRCCH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 15

Chiral_Centers 0

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 5.23

logP 5.8146

PSA 94.67

MR 130.046

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.21986

PM7_Total_Energy_ev -5514.43182

PM7_Electronic_Energy_ev -53927.38087

PM7_Dipole_Debye 16.3941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 494.66

PM7_COSMO_Volue_cubic_ang 650.64

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 2.6111145126977795

OPENEYE_Name 2-(hexadecanoylamino)ethyl 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)24-19-21-29-31(27,28)30-22-20-25(2,3)4/h5-22H2,1-4H3,(H-,24,26,27,28)/f/h24H

InChI_3D 1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)24-19-21-29-31(27,28)30-22-20-25(2,3)4/h5-22H2,1-4H3,(H-,24,26,27,28)/p+1

AuxInfo 1/2/N:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,1,24,25,27,26,28,29,30,31/E:(2,3,4)(27,28)/F:m/E:m/CRV:25+1,27-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;s20;s21;s1s20;s3s4s5s21;;d1;;s22;s23;s26d28s29s30;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;/rC:;-7.5,-12.9904,0;-6.5,3.866,0;-7.5,2.866,0;-5.5,2.866,0;-.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,.866,0;-6.5,1.866,0;-2.5,.866,0;-6.5,.866,0;-.5,.866,0;-6.5,2.866,0;-4.5,-.134,0;1,0,0;-4.5,1.866,0;-3.5,.866,0;-5.5,.866,0;-4.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6,3.866,0;-7,3.866,0;-6.5,4.366,0;-7.5,3.366,0;-7.5,2.366,0;-8,2.866,0;-5.5,2.366,0;-5.5,3.366,0;-5,2.866,0;-.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;-1.5,.366,0;-1.5,1.366,0;-6,1.866,0;-7,1.866,0;-2.5,1.366,0;-2.5,.366,0;-6.5,.366,0;-7,.866,0;-.25,1.299,0;

Duplicates CHEMBL101890_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101890_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101890_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101890_s0.sdf

Formula	C₂₃H₄₉N₂O₅P
MW	464.62
InChIKey	HTOWYBHBFVRCCH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	15
Chiral_Centers	0
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	5.23
logP	5.8146
PSA	94.67
MR	130.046
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.21986
PM7_Total_Energy_ev	-5514.43182
PM7_Electronic_Energy_ev	-53927.38087
PM7_Dipole_Debye	16.3941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	494.66
PM7_COSMO_Volue_cubic_ang	650.64
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	2.6111145126977795
OPENEYE_Name	2-(hexadecanoylamino)ethyl 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)NCCOP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)24-19-21-29-31(27,28)30-22-20-25(2,3)4/h5-22H2,1-4H3,(H-,24,26,27,28)/f/h24H
InChI_3D	1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)24-19-21-29-31(27,28)30-22-20-25(2,3)4/h5-22H2,1-4H3,(H-,24,26,27,28)/p+1
AuxInfo	1/2/N:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,1,24,25,27,26,28,29,30,31/E:(2,3,4)(27,28)/F:m/E:m/CRV:25+1,27-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;s20;s21;s1s20;s3s4s5s21;;d1;;s22;s23;s26d28s29s30;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;/rC:;-7.5,-12.9904,0;-6.5,3.866,0;-7.5,2.866,0;-5.5,2.866,0;-.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,.866,0;-6.5,1.866,0;-2.5,.866,0;-6.5,.866,0;-.5,.866,0;-6.5,2.866,0;-4.5,-.134,0;1,0,0;-4.5,1.866,0;-3.5,.866,0;-5.5,.866,0;-4.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6,3.866,0;-7,3.866,0;-6.5,4.366,0;-7.5,3.366,0;-7.5,2.366,0;-8,2.866,0;-5.5,2.366,0;-5.5,3.366,0;-5,2.866,0;-.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;-1.5,.366,0;-1.5,1.366,0;-6,1.866,0;-7,1.866,0;-2.5,1.366,0;-2.5,.366,0;-6.5,.366,0;-7,.866,0;-.25,1.299,0;
Duplicates	CHEMBL101890_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101890_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101890_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101890_s0.sdf