CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188324_s0 (102670)

Formula C₂₃H₄₈NO₇P

MW 481.61

InChIKey DTCAUIJNNGBAMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.0855

PSA 101.1

MR 129.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.39931

PM7_Total_Energy_ev -5904.70204

PM7_Electronic_Energy_ev -57245.10528

PM7_Dipole_Debye 18.51708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 498.86

PM7_COSMO_Volue_cubic_ang 673.8

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 2.596826700052715

OPENEYE_Name [(2~{R})-2-methoxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

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

InChI 1/C23H48NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(25)29-20-22(28-5)21-31-32(26,27)30-19-18-24(2,3)4/h22H,6-21H2,1-5H3

InChI_3D 1S/C23H48NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(25)29-20-22(28-5)21-31-32(26,27)30-19-18-24(2,3)4/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,8,10,12,14,16,18,17,15,13,11,9,7,19,20,21,22,23,1,24,26,25,27,29,28,30,31,32/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;;;s21s22;s3s4s5s19;;d1;;s1s21;s6s23;s20;s22;s25d27s30s31;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;/rC:;-6.5,-11.2583,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-4.5,.866,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;

Duplicates ChEBI188324_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188324_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188324_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188324_s0.sdf

Formula	C₂₃H₄₈NO₇P
MW	481.61
InChIKey	DTCAUIJNNGBAMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.0855
PSA	101.1
MR	129.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.39931
PM7_Total_Energy_ev	-5904.70204
PM7_Electronic_Energy_ev	-57245.10528
PM7_Dipole_Debye	18.51708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	498.86
PM7_COSMO_Volue_cubic_ang	673.8
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	2.596826700052715
OPENEYE_Name	[(2~{R})-2-methoxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC
InChI	1/C23H48NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(25)29-20-22(28-5)21-31-32(26,27)30-19-18-24(2,3)4/h22H,6-21H2,1-5H3
InChI_3D	1S/C23H48NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(25)29-20-22(28-5)21-31-32(26,27)30-19-18-24(2,3)4/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,8,10,12,14,16,18,17,15,13,11,9,7,19,20,21,22,23,1,24,26,25,27,29,28,30,31,32/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;;;s21s22;s3s4s5s19;;d1;;s1s21;s6s23;s20;s22;s25d27s30s31;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;/rC:;-6.5,-11.2583,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-4.5,.866,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;
Duplicates	ChEBI188324_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188324_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188324_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188324_s0.sdf