CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11284_s0 (9099)

Formula C₃₄H₆₇O₁₀P

MW 666.87

InChIKey BPHQZTVXXXJVHI-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 39

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.88

logP 8.3304

PSA 158.63

MR 182.441

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.02759

PM7_Total_Energy_ev -8215.59157

PM7_Electronic_Energy_ev -93266.0734

PM7_Dipole_Debye 6.56857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 670.1

PM7_COSMO_Volue_cubic_ang 915.52

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 2.9986687427117564

OPENEYE_Name [(2~{S})-3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC

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

InChI 1/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/f/h39H

InChI_3D 1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31-,32+/m1/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,25,26,21,22,17,18,13,14,9,10,5,6,29,31,30,32,33,34,1,2,38,39,35,36,37,40,41,43,44,42,45/E:(39,40)/F:3,4,7,8,11,12,15,16,19,20,23,24,27,28,25,26,21,22,17,18,13,14,9,10,5,6,29,31,30,32,33,34,1,2,38,39,35,36,40,37,41,43,44,42,45/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;;;;;s29s31;s30s32;d1;d2;;s29;s33;;s1s30;s2s34;s31;s32;d37s40s43s44;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;s34;s38;s39;s40;/rC:;-1.2321,2.5981,0;-6.5,-11.2583,0;-12.4904,9.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-6,-10.3923,0;-11.6244,8.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-5.5,-9.5263,0;-10.7583,8.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-5,-8.6603,0;-9.8923,7.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-4.5,-7.7942,0;-9.0263,7.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-12.7404,8.6651,0;-12.2404,9.5311,0;-12.9234,9.3481,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;

Duplicates DB11284_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11284_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11284_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11284_s0.sdf

Formula	C₃₄H₆₇O₁₀P
MW	666.87
InChIKey	BPHQZTVXXXJVHI-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	39
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.88
logP	8.3304
PSA	158.63
MR	182.441
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.02759
PM7_Total_Energy_ev	-8215.59157
PM7_Electronic_Energy_ev	-93266.0734
PM7_Dipole_Debye	6.56857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	670.1
PM7_COSMO_Volue_cubic_ang	915.52
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	2.9986687427117564
OPENEYE_Name	[(2~{S})-3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](CO)O)O
InChI	1/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/f/h39H
InChI_3D	1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31-,32+/m1/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,25,26,21,22,17,18,13,14,9,10,5,6,29,31,30,32,33,34,1,2,38,39,35,36,37,40,41,43,44,42,45/E:(39,40)/F:3,4,7,8,11,12,15,16,19,20,23,24,27,28,25,26,21,22,17,18,13,14,9,10,5,6,29,31,30,32,33,34,1,2,38,39,35,36,40,37,41,43,44,42,45/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;;;;;s29s31;s30s32;d1;d2;;s29;s33;;s1s30;s2s34;s31;s32;d37s40s43s44;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;s34;s38;s39;s40;/rC:;-1.2321,2.5981,0;-6.5,-11.2583,0;-12.4904,9.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-6,-10.3923,0;-11.6244,8.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-5.5,-9.5263,0;-10.7583,8.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-5,-8.6603,0;-9.8923,7.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-4.5,-7.7942,0;-9.0263,7.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-12.7404,8.6651,0;-12.2404,9.5311,0;-12.9234,9.3481,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
Duplicates	DB11284_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11284_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11284_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11284_s0.sdf