CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178434 (94567)

Formula C₄₀H₇₉O₈P

MW 719.03

InChIKey ZMHBMKKDBPEQRU-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 43

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 15.12

logP 12.4638

PSA 129.17

MR 209.036

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.32405

PM7_Total_Energy_ev -8525.81352

PM7_Electronic_Energy_ev -97019.6877

PM7_Dipole_Debye 2.21938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 791.14

PM7_COSMO_Volue_cubic_ang 1020.21

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 9.837

PM7_Global_Hardness_ev 4.9185

PM7_Global_Softness_ev 0.20331401850157568

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.229625

PM7_Electrophilicity_ev 2.804590449323981

OPENEYE_Name [(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethyl] henicosanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCCCC

InChI 1/C40H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,43,44,45)/t38-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,38,39,40,1,2,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,38,39,40,1,2,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30;s32;s33;s34;s35s36;;;s38s39;d1;d2;;;;s1s38;s2s40;s39;d43s44s45s48;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;s44;s45;/rC:;-1.2321,2.5981,0;-7.5,-12.9904,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-7,-12.1244,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-6.5,-11.2583,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-6,-10.3923,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-5.5,-9.5263,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-5,-8.6603,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-4.5,-7.7942,0;-8.5981,-8.1603,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-4,-6.9282,0;-8.0981,-7.2942,0;-5.5981,-2.9641,0;-7.5981,-6.4282,0;-6.0981,-3.8301,0;-7.0981,-5.5622,0;-6.5981,-4.6962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;-.067,-1.116,0;-.933,-.616,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI178434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178434.sdf

Formula	C₄₀H₇₉O₈P
MW	719.03
InChIKey	ZMHBMKKDBPEQRU-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	43
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	15.12
logP	12.4638
PSA	129.17
MR	209.036
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.32405
PM7_Total_Energy_ev	-8525.81352
PM7_Electronic_Energy_ev	-97019.6877
PM7_Dipole_Debye	2.21938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	791.14
PM7_COSMO_Volue_cubic_ang	1020.21
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	9.837
PM7_Global_Hardness_ev	4.9185
PM7_Global_Softness_ev	0.20331401850157568
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.229625
PM7_Electrophilicity_ev	2.804590449323981
OPENEYE_Name	[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCCCC
InChI	1/C40H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,43,44,45)/t38-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,38,39,40,1,2,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,38,39,40,1,2,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30;s32;s33;s34;s35s36;;;s38s39;d1;d2;;;;s1s38;s2s40;s39;d43s44s45s48;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;s44;s45;/rC:;-1.2321,2.5981,0;-7.5,-12.9904,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-7,-12.1244,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-6.5,-11.2583,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-6,-10.3923,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-5.5,-9.5263,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-5,-8.6603,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-4.5,-7.7942,0;-8.5981,-8.1603,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-4,-6.9282,0;-8.0981,-7.2942,0;-5.5981,-2.9641,0;-7.5981,-6.4282,0;-6.0981,-3.8301,0;-7.0981,-5.5622,0;-6.5981,-4.6962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;-.067,-1.116,0;-.933,-.616,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI178434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178434.sdf