CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03438_s0 (3721)

Formula C₂₂H₄₄O₉P

MW 483.56

InChIKey BVJSKAUUFXBDOB-KFOMDQQGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 28

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.8586

PSA 152.56

MR 124.634

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.7122

PM7_Total_Energy_ev -6136.42759

PM7_Electronic_Energy_ev -54564.40282

PM7_Dipole_Debye 18.86196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.295

PM7_LUMO_Energy_ev 3.344

PM7_COSMO_Area_square_ang 522.75

PM7_COSMO_Volue_cubic_ang 638.48

PM7_Electron_Affinity_ev -3.344

PM7_Ionization_Energy_ev 5.295

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -0.9755

PM7_Electronigativity_ev 0.9755

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 0.11015166685959023

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{S})-3-hexadecanoyloxy-2-hydroxy-propyl] phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(CO)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OC[C@H](CO)O)O)O

InChI 1/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/fC22H44O9P/q-1

InChI_3D 1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21-/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,19,20,21,22,1,26,27,28,24,23,25,29,30,31,32/E:(27,28)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;;;;s17s19;s18s20;;d1;;s17;s21;s22;s1s18;s19;s20;s23d25s30s31;s2;s2;s2;s3;s3;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;s22;s26;s27;s28;/rC:;-7.5,-12.9904,0;-.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;4,8.6603,0;0,1.7321,0;3,6.9282,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;1.134,5.6962,0;1,0,0;2.866,4.6962,0;4.5,9.5263,0;4.366,7.2942,0;-.366,3.0981,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.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;3.567,8.9103,0;4.433,8.4103,0;.433,1.4821,0;-.433,1.9821,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;4.25,9.9593,0;4.799,7.5442,0;-.799,2.8481,0;

Duplicates DB03438_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03438_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03438_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03438_s0.sdf

Formula	C₂₂H₄₄O₉P
MW	483.56
InChIKey	BVJSKAUUFXBDOB-KFOMDQQGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	28
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.8586
PSA	152.56
MR	124.634
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.7122
PM7_Total_Energy_ev	-6136.42759
PM7_Electronic_Energy_ev	-54564.40282
PM7_Dipole_Debye	18.86196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.295
PM7_LUMO_Energy_ev	3.344
PM7_COSMO_Area_square_ang	522.75
PM7_COSMO_Volue_cubic_ang	638.48
PM7_Electron_Affinity_ev	-3.344
PM7_Ionization_Energy_ev	5.295
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-0.9755
PM7_Electronigativity_ev	0.9755
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	0.11015166685959023
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{S})-3-hexadecanoyloxy-2-hydroxy-propyl] phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OC[C@H](CO)O)O)O
InChI	1/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/fC22H44O9P/q-1
InChI_3D	1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21-/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,19,20,21,22,1,26,27,28,24,23,25,29,30,31,32/E:(27,28)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;;;;s17s19;s18s20;;d1;;s17;s21;s22;s1s18;s19;s20;s23d25s30s31;s2;s2;s2;s3;s3;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;s22;s26;s27;s28;/rC:;-7.5,-12.9904,0;-.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;4,8.6603,0;0,1.7321,0;3,6.9282,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;1.134,5.6962,0;1,0,0;2.866,4.6962,0;4.5,9.5263,0;4.366,7.2942,0;-.366,3.0981,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.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;3.567,8.9103,0;4.433,8.4103,0;.433,1.4821,0;-.433,1.9821,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;4.25,9.9593,0;4.799,7.5442,0;-.799,2.8481,0;
Duplicates	DB03438_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03438_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03438_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03438_s0.sdf