CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01707_s0 (1939)

Formula C₂₀H₄₃NO₇P

MW 440.54

InChIKey BWKILASWCLJPBO-NGLPTMKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 22

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.6512

PSA 112.1

MR 115.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.09233

PM7_Total_Energy_ev -5463.71325

PM7_Electronic_Energy_ev -51392.32411

PM7_Dipole_Debye 9.64812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.405

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 438.28

PM7_COSMO_Volue_cubic_ang 599.7

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 12.405

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -8.124

PM7_Electronigativity_ev 8.124

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 7.708406447091801

OPENEYE_Name 2-[[(2~{S})-3-dodecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

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

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

InChI 1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1/fC20H43NO7P/h24H/q+1

InChI_3D 1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:2,3,4,5,7,9,11,13,15,14,12,10,8,6,16,17,18,19,20,1,21,24,22,23,25,26,27,28,29/E:(2,3,4)(24,25)/F:2,3,4,5,7,9,11,13,15,14,12,10,8,6,16,17,18,19,20,1,21,24,22,25,23,26,27,28,29/E:(2,3,4)/CRV:21+1,25-1/rA:72cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13s14;;s16;;;s18s19;s3s4s5s16;d1;;s20;;s1s18;s17;s19;d23s25s27s28;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;s24;s25;/rC:;-5.5,-9.5263,0;-5.5,5.866,0;-6.5,4.866,0;-4.5,4.866,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-6.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-5,5.866,0;-6,5.866,0;-5.5,6.366,0;-6.5,5.366,0;-6.5,4.366,0;-7,4.866,0;-4.5,4.366,0;-4.5,5.366,0;-4,4.866,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,1.366,0;-1.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;-5.933,-.384,0;

Duplicates DB01707_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01707_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01707_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01707_s0.sdf

Formula	C₂₀H₄₃NO₇P
MW	440.54
InChIKey	BWKILASWCLJPBO-NGLPTMKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	22
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.6512
PSA	112.1
MR	115.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.09233
PM7_Total_Energy_ev	-5463.71325
PM7_Electronic_Energy_ev	-51392.32411
PM7_Dipole_Debye	9.64812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.405
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	438.28
PM7_COSMO_Volue_cubic_ang	599.7
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	12.405
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-8.124
PM7_Electronigativity_ev	8.124
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	7.708406447091801
OPENEYE_Name	2-[[(2~{S})-3-dodecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1/fC20H43NO7P/h24H/q+1
InChI_3D	1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:2,3,4,5,7,9,11,13,15,14,12,10,8,6,16,17,18,19,20,1,21,24,22,23,25,26,27,28,29/E:(2,3,4)(24,25)/F:2,3,4,5,7,9,11,13,15,14,12,10,8,6,16,17,18,19,20,1,21,24,22,25,23,26,27,28,29/E:(2,3,4)/CRV:21+1,25-1/rA:72cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13s14;;s16;;;s18s19;s3s4s5s16;d1;;s20;;s1s18;s17;s19;d23s25s27s28;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;s24;s25;/rC:;-5.5,-9.5263,0;-5.5,5.866,0;-6.5,4.866,0;-4.5,4.866,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-6.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-5,5.866,0;-6,5.866,0;-5.5,6.366,0;-6.5,5.366,0;-6.5,4.366,0;-7,4.866,0;-4.5,4.366,0;-4.5,5.366,0;-4,4.866,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,1.366,0;-1.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;-5.933,-.384,0;
Duplicates	DB01707_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01707_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01707_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01707_s0.sdf