CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04327 (4640)

Formula C₄₁H₈₃NO₈P

MW 749.08

InChIKey LVNGJLRDBYCPGB-ZBPZAOFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 134

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 44

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 14.36

logP 11.3399

PSA 145.81

MR 217.731

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.65115

PM7_Total_Energy_ev -8882.01021

PM7_Electronic_Energy_ev -104985.01172

PM7_Dipole_Debye 45.55949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 810.91

PM7_COSMO_Volue_cubic_ang 1051.83

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -7.6525

PM7_Electronigativity_ev 7.6525

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 7.2467214763024375

OPENEYE_Name 2-[[(2~{S})-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylammonium

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/fC41H83NO8P/h42,45H/q+1

InChI_3D 1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,40,41,1,2,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,40,41,1,2,42,43,44,46,45,47,49,50,48,51/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s34;;s37;;;s39s40;s37;d1;d2;;;s1s39;s2s41;s38;s40;d45s46s49s50;s3;s3;s3;s4;s4;s4;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;s46;/rC:;-1.634,2.366,0;-8.5,-14.7224,0;-1.634,19.366,0;-.5,-.866,0;-1.634,3.366,0;-8,-13.8564,0;-1.634,18.366,0;-1,-1.7321,0;-1.634,4.366,0;-7.5,-12.9904,0;-1.634,17.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-7,-12.1244,0;-1.634,16.366,0;-2,-3.4641,0;-1.634,6.366,0;-6.5,-11.2583,0;-1.634,15.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-6,-10.3923,0;-1.634,14.366,0;-3,-5.1962,0;-1.634,8.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-5,-8.6603,0;-1.634,12.366,0;-4,-6.9282,0;-1.634,10.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-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;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-1.134,19.366,0;-2.134,19.366,0;-1.634,19.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-2.134,18.366,0;-1.134,18.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-2.134,17.366,0;-1.134,17.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.134,16.366,0;-1.134,16.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.134,15.366,0;-1.134,15.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.134,14.366,0;-1.134,14.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,13.366,0;-1.134,13.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.134,9.366,0;-2.134,9.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,12.366,0;-1.134,12.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.134,10.366,0;-2.134,10.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,11.366,0;-1.134,11.366,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5,4.866,0;-6,4.866,0;-5.5,5.366,0;-5.933,-.384,0;

Duplicates DB04327

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04327.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04327.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04327.sdf

Formula	C₄₁H₈₃NO₈P
MW	749.08
InChIKey	LVNGJLRDBYCPGB-ZBPZAOFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	134
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	44
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	14.36
logP	11.3399
PSA	145.81
MR	217.731
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.65115
PM7_Total_Energy_ev	-8882.01021
PM7_Electronic_Energy_ev	-104985.01172
PM7_Dipole_Debye	45.55949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	810.91
PM7_COSMO_Volue_cubic_ang	1051.83
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-7.6525
PM7_Electronigativity_ev	7.6525
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	7.2467214763024375
OPENEYE_Name	2-[[(2~{S})-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylammonium
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/fC41H83NO8P/h42,45H/q+1
InChI_3D	1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,40,41,1,2,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,40,41,1,2,42,43,44,46,45,47,49,50,48,51/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s34;;s37;;;s39s40;s37;d1;d2;;;s1s39;s2s41;s38;s40;d45s46s49s50;s3;s3;s3;s4;s4;s4;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;s46;/rC:;-1.634,2.366,0;-8.5,-14.7224,0;-1.634,19.366,0;-.5,-.866,0;-1.634,3.366,0;-8,-13.8564,0;-1.634,18.366,0;-1,-1.7321,0;-1.634,4.366,0;-7.5,-12.9904,0;-1.634,17.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-7,-12.1244,0;-1.634,16.366,0;-2,-3.4641,0;-1.634,6.366,0;-6.5,-11.2583,0;-1.634,15.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-6,-10.3923,0;-1.634,14.366,0;-3,-5.1962,0;-1.634,8.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-5,-8.6603,0;-1.634,12.366,0;-4,-6.9282,0;-1.634,10.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-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;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-1.134,19.366,0;-2.134,19.366,0;-1.634,19.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-2.134,18.366,0;-1.134,18.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-2.134,17.366,0;-1.134,17.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.134,16.366,0;-1.134,16.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.134,15.366,0;-1.134,15.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.134,14.366,0;-1.134,14.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,13.366,0;-1.134,13.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.134,9.366,0;-2.134,9.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,12.366,0;-1.134,12.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.134,10.366,0;-2.134,10.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,11.366,0;-1.134,11.366,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5,4.866,0;-6,4.866,0;-5.5,5.366,0;-5.933,-.384,0;
Duplicates	DB04327
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04327.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04327.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04327.sdf