CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187987_s0 (102349)

Formula C₂₁H₄₄NO₇P

MW 453.55

InChIKey WNRCJJWBAXNAPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 23

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.0413

PSA 112.1

MR 119.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.87015

PM7_Total_Energy_ev -5605.11172

PM7_Electronic_Energy_ev -53468.17659

PM7_Dipole_Debye 16.60769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 457.93

PM7_COSMO_Volue_cubic_ang 600.38

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.7560122041920216

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

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

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

InChI 1/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3

InChI_3D 1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/p+1/t20-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,15,16,14,12,10,8,6,17,18,19,20,21,1,22,26,24,23,25,27,28,29,30/E:(2,3,4)(25,26)/CRV:22+1,25-1/rA:74cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;;;s19s20;s3s4s5s17;;d1;;s21;s1s19;s18;s20;s23d25s28s29;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;s26;/rC:;-6,-10.3923,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.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;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;

Duplicates ChEBI187987_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187987_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187987_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187987_s0.sdf

Formula	C₂₁H₄₄NO₇P
MW	453.55
InChIKey	WNRCJJWBAXNAPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	23
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.0413
PSA	112.1
MR	119.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.87015
PM7_Total_Energy_ev	-5605.11172
PM7_Electronic_Energy_ev	-53468.17659
PM7_Dipole_Debye	16.60769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	457.93
PM7_COSMO_Volue_cubic_ang	600.38
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.7560122041920216
OPENEYE_Name	[(2~{R})-2-hydroxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3
InChI_3D	1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/p+1/t20-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,15,16,14,12,10,8,6,17,18,19,20,21,1,22,26,24,23,25,27,28,29,30/E:(2,3,4)(25,26)/CRV:22+1,25-1/rA:74cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;;;s19s20;s3s4s5s17;;d1;;s21;s1s19;s18;s20;s23d25s28s29;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;s26;/rC:;-6,-10.3923,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.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;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;
Duplicates	ChEBI187987_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187987_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187987_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187987_s0.sdf