CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187641 (102051)

Formula C₄₃H₈₅O₈P

MW 761.11

InChIKey NRFWSUQAVKCVSG-ZZNLRWNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 46

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 16.6

logP 13.6341

PSA 129.17

MR 223.457

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -614.58177

PM7_Total_Energy_ev -8975.4253

PM7_Electronic_Energy_ev -114731.95276

PM7_Dipole_Debye 4.59686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 804.57

PM7_COSMO_Volue_cubic_ang 1114.32

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 9.814

PM7_Global_Hardness_ev 4.907

PM7_Global_Softness_ev 0.2037905033625433

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.22675

PM7_Electrophilicity_ev 2.8406765844711637

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

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

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

InChI 1/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/t41-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,39,37,40,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,39,37,40,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;s31;s32;s33s35;s34;s36;s38s39;;;s41s42;d1;d2;;;;s1s41;s2s43;s42;d46s47s48s51;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;s40;s41;s41;s42;s42;s43;s47;s48;/rC:;-1.2321,2.5981,0;-9,-15.5885,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-8.5,-14.7224,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-8,-13.8564,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-7.5,-12.9904,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-7,-12.1244,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-6.5,-11.2583,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-6,-10.3923,0;-8.5981,-8.1603,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-5.5,-9.5263,0;-8.0981,-7.2942,0;-4,-6.9282,0;-5.5981,-2.9641,0;-5,-8.6603,0;-7.5981,-6.4282,0;-4.5,-7.7942,0;-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;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-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;-8.933,-14.4724,0;-8.067,-14.9724,0;-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;-8.433,-13.6064,0;-7.567,-14.1064,0;-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-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;-7.433,-11.8744,0;-6.567,-12.3744,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.6651,-.616,0;-4.5311,-.116,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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 ChEBI187641

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187641.sdf

Formula	C₄₃H₈₅O₈P
MW	761.11
InChIKey	NRFWSUQAVKCVSG-ZZNLRWNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	46
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	16.6
logP	13.6341
PSA	129.17
MR	223.457
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-614.58177
PM7_Total_Energy_ev	-8975.4253
PM7_Electronic_Energy_ev	-114731.95276
PM7_Dipole_Debye	4.59686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	804.57
PM7_COSMO_Volue_cubic_ang	1114.32
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	9.814
PM7_Global_Hardness_ev	4.907
PM7_Global_Softness_ev	0.2037905033625433
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.22675
PM7_Electrophilicity_ev	2.8406765844711637
OPENEYE_Name	[(1~{R})-1-(nonadecanoyloxymethyl)-2-phosphonooxy-ethyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCCCCCCC
InChI	1/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/t41-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,39,37,40,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,39,37,40,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;s31;s32;s33s35;s34;s36;s38s39;;;s41s42;d1;d2;;;;s1s41;s2s43;s42;d46s47s48s51;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;s40;s41;s41;s42;s42;s43;s47;s48;/rC:;-1.2321,2.5981,0;-9,-15.5885,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-8.5,-14.7224,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-8,-13.8564,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-7.5,-12.9904,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-7,-12.1244,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-6.5,-11.2583,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-6,-10.3923,0;-8.5981,-8.1603,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-5.5,-9.5263,0;-8.0981,-7.2942,0;-4,-6.9282,0;-5.5981,-2.9641,0;-5,-8.6603,0;-7.5981,-6.4282,0;-4.5,-7.7942,0;-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;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-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;-8.933,-14.4724,0;-8.067,-14.9724,0;-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;-8.433,-13.6064,0;-7.567,-14.1064,0;-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-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;-7.433,-11.8744,0;-6.567,-12.3744,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.6651,-.616,0;-4.5311,-.116,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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	ChEBI187641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187641.sdf