CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183043_s0 (97926)

Formula C₃₃H₆₅O₁₀P

MW 652.84

InChIKey HBXSRKNIIZAAJR-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 36

Unbranched_Chain 10

Chiral_Centers 3

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 8.9

logP 7.6521

PSA 158.63

MR 177.634

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -624.1228

PM7_Total_Energy_ev -8065.54582

PM7_Electronic_Energy_ev -90915.51305

PM7_Dipole_Debye 6.1649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 660.94

PM7_COSMO_Volue_cubic_ang 904.81

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 2.802651631628491

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(10~{R})-10-methyldodecanoyl]oxy-propyl] 12-methyltridecanoate

SMILES C(=O)(CCCCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCC(C)CC

Canonical_SMILES OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCC(C)C)O)O

InChI 1/C33H65O10P/c1-5-29(4)21-17-13-10-11-15-19-23-33(37)43-31(27-42-44(38,39)41-25-30(35)24-34)26-40-32(36)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/f/h38H

InChI_3D 1S/C33H65O10P/c1-5-29(4)21-17-13-10-11-15-19-23-33(37)43-31(27-42-44(38,39)41-25-30(35)24-34)26-40-32(36)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/t29-,30+,31-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,18,16,19,14,17,15,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,36,39,40,42,43,41,44/E:(2,3)(38,39)/F:3,4,5,6,9,18,16,19,14,17,15,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,39,36,40,42,43,41,44/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s17;s19;s21;s20;s22;s23;;;;;s4s5s24;s6s9s25;s26s28;s27s29;d1;d2;;s26;s32;;s1s27;s2s33;s28;s29;d36s39s42s43;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s31;s32;s33;s37;s38;s39;/rC:;-1.634,2.366,0;-1.634,13.366,0;-6.366,-9.0263,0;-6,-10.3923,0;-.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-3.5,-6.0622,0;-1.634,8.366,0;-4,-6.9282,0;-4.5,-7.7942,0;-1.634,9.366,0;-5,-8.6603,0;-1.634,10.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-5.5,-9.5263,0;-1.634,11.366,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-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;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-6.116,-8.5933,0;-6.616,-9.4593,0;-6.799,-8.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.634,10.866,0;-.634,11.866,0;-.134,11.366,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.134,4.366,0;-1.134,4.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.134,5.366,0;-1.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,8.366,0;-2.134,8.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.134,9.366,0;-2.134,9.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.134,10.366,0;-2.134,10.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-5.067,-9.7763,0;-2.134,11.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;

Duplicates ChEBI183043_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183043_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183043_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183043_s0.sdf

Formula	C₃₃H₆₅O₁₀P
MW	652.84
InChIKey	HBXSRKNIIZAAJR-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	36
Unbranched_Chain	10
Chiral_Centers	3
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	8.9
logP	7.6521
PSA	158.63
MR	177.634
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-624.1228
PM7_Total_Energy_ev	-8065.54582
PM7_Electronic_Energy_ev	-90915.51305
PM7_Dipole_Debye	6.1649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	660.94
PM7_COSMO_Volue_cubic_ang	904.81
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	2.802651631628491
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(10~{R})-10-methyldodecanoyl]oxy-propyl] 12-methyltridecanoate
SMILES	C(=O)(CCCCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCC(C)CC
Canonical_SMILES	OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCC(C)C)O)O
InChI	1/C33H65O10P/c1-5-29(4)21-17-13-10-11-15-19-23-33(37)43-31(27-42-44(38,39)41-25-30(35)24-34)26-40-32(36)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/f/h38H
InChI_3D	1S/C33H65O10P/c1-5-29(4)21-17-13-10-11-15-19-23-33(37)43-31(27-42-44(38,39)41-25-30(35)24-34)26-40-32(36)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/t29-,30+,31-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,18,16,19,14,17,15,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,36,39,40,42,43,41,44/E:(2,3)(38,39)/F:3,4,5,6,9,18,16,19,14,17,15,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,39,36,40,42,43,41,44/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s17;s19;s21;s20;s22;s23;;;;;s4s5s24;s6s9s25;s26s28;s27s29;d1;d2;;s26;s32;;s1s27;s2s33;s28;s29;d36s39s42s43;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s31;s32;s33;s37;s38;s39;/rC:;-1.634,2.366,0;-1.634,13.366,0;-6.366,-9.0263,0;-6,-10.3923,0;-.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-3.5,-6.0622,0;-1.634,8.366,0;-4,-6.9282,0;-4.5,-7.7942,0;-1.634,9.366,0;-5,-8.6603,0;-1.634,10.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-5.5,-9.5263,0;-1.634,11.366,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-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;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-6.116,-8.5933,0;-6.616,-9.4593,0;-6.799,-8.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.634,10.866,0;-.634,11.866,0;-.134,11.366,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.134,4.366,0;-1.134,4.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.134,5.366,0;-1.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,8.366,0;-2.134,8.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.134,9.366,0;-2.134,9.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.134,10.366,0;-2.134,10.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-5.067,-9.7763,0;-2.134,11.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;
Duplicates	ChEBI183043_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183043_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183043_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183043_s0.sdf