CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185902_s0 (100487)

Formula C₄₀H₈₁O₉P

MW 737.05

InChIKey KXBXJJRTVIBULL-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 45

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.42

logP 11.1444

PSA 141.56

MR 211.083

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.90064

PM7_Total_Energy_ev -8846.61895

PM7_Electronic_Energy_ev -103180.98909

PM7_Dipole_Debye 3.57856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 786.95

PM7_COSMO_Volue_cubic_ang 1051.81

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 2.7254470860509152

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C40H81O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-42H,3-37H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H81O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-42H,3-37H2,1-2H3,(H,44,45)/t38-,39+/m0/s1

AuxInfo 1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,25,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,37,36,38,39,40,1,43,44,41,42,45,47,48,49,46,50/E:(44,45)/F:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,25,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,37,36,38,39,40,1,43,44,41,45,42,47,48,49,46,50/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;;;;;s35s37;s36s38;d1;;s35;s39;;s1s40;s34s36;s37;s38;d42s45s48s49;s2;s2;s2;s3;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;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;s40;s43;s44;s45;/rC:;-8.5,-14.7224,0;15.5885,-7.2679,0;-.5,-.866,0;-8,-13.8564,0;14.7224,-6.7679,0;-1,-1.7321,0;-7.5,-12.9904,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-7,-12.1244,0;12.9904,-5.7679,0;-2,-3.4641,0;-6.5,-11.2583,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-6,-10.3923,0;11.2583,-4.7679,0;-3,-5.1962,0;-5.5,-9.5263,0;10.3923,-4.2679,0;-3.5,-6.0622,0;-5,-8.6603,0;9.5263,-3.7679,0;-4,-6.9282,0;-4.5,-7.7942,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.5981,-.232,0;.866,1.2321,0;-3.5981,1.5,0;-.866,2.2321,0;-4.0981,.634,0;0,1.7321,0;1,0,0;-3.4641,3.7321,0;-5.0981,-1.0981,0;-4.9641,1.134,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;11.5083,-4.3349,0;11.0083,-5.201,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;10.1423,-4.701,0;10.6423,-3.8349,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;9.2763,-4.201,0;9.7763,-3.3349,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.1651,-.482,0;-5.0311,.018,0;1.116,1.6651,0;.616,.799,0;-4.0311,1.75,0;-3.1651,1.25,0;-1.116,1.799,0;-.616,2.6651,0;-3.6651,.384,0;.25,2.1651,0;-4.8481,-1.5311,0;-5.3971,.884,0;-2.3481,4.5311,0;

Duplicates ChEBI185902_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185902_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185902_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185902_s0.sdf

Formula	C₄₀H₈₁O₉P
MW	737.05
InChIKey	KXBXJJRTVIBULL-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	45
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.42
logP	11.1444
PSA	141.56
MR	211.083
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.90064
PM7_Total_Energy_ev	-8846.61895
PM7_Electronic_Energy_ev	-103180.98909
PM7_Dipole_Debye	3.57856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	786.95
PM7_COSMO_Volue_cubic_ang	1051.81
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	2.7254470860509152
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C40H81O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-42H,3-37H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H81O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-42H,3-37H2,1-2H3,(H,44,45)/t38-,39+/m0/s1
AuxInfo	1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,25,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,37,36,38,39,40,1,43,44,41,42,45,47,48,49,46,50/E:(44,45)/F:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,25,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,37,36,38,39,40,1,43,44,41,45,42,47,48,49,46,50/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;;;;;s35s37;s36s38;d1;;s35;s39;;s1s40;s34s36;s37;s38;d42s45s48s49;s2;s2;s2;s3;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;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;s40;s43;s44;s45;/rC:;-8.5,-14.7224,0;15.5885,-7.2679,0;-.5,-.866,0;-8,-13.8564,0;14.7224,-6.7679,0;-1,-1.7321,0;-7.5,-12.9904,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-7,-12.1244,0;12.9904,-5.7679,0;-2,-3.4641,0;-6.5,-11.2583,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-6,-10.3923,0;11.2583,-4.7679,0;-3,-5.1962,0;-5.5,-9.5263,0;10.3923,-4.2679,0;-3.5,-6.0622,0;-5,-8.6603,0;9.5263,-3.7679,0;-4,-6.9282,0;-4.5,-7.7942,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.5981,-.232,0;.866,1.2321,0;-3.5981,1.5,0;-.866,2.2321,0;-4.0981,.634,0;0,1.7321,0;1,0,0;-3.4641,3.7321,0;-5.0981,-1.0981,0;-4.9641,1.134,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;11.5083,-4.3349,0;11.0083,-5.201,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;10.1423,-4.701,0;10.6423,-3.8349,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;9.2763,-4.201,0;9.7763,-3.3349,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.1651,-.482,0;-5.0311,.018,0;1.116,1.6651,0;.616,.799,0;-4.0311,1.75,0;-3.1651,1.25,0;-1.116,1.799,0;-.616,2.6651,0;-3.6651,.384,0;.25,2.1651,0;-4.8481,-1.5311,0;-5.3971,.884,0;-2.3481,4.5311,0;
Duplicates	ChEBI185902_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185902_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185902_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185902_s0.sdf