CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179034_s0_p0 (95083)

Formula C₄₂H₈₀NO₈P

MW 758.07

InChIKey VYGBMMLRWMCCRC-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 43

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.73

logP 12.6991

PSA 144.19

MR 220.333

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.81251

PM7_Total_Energy_ev -8968.8587

PM7_Electronic_Energy_ev -124206.46962

PM7_Dipole_Debye 3.17647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 700.45

PM7_COSMO_Volue_cubic_ang 1091.67

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.8573699421965317

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCCCCCC

InChI 1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,40H,3-17,22-39,43H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,40H,3-17,22-39,43H2,1-2H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1

AuxInfo 1/1/N:8,7,16,15,24,23,32,31,37,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:8,7,16,15,24,23,32,31,37,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,38,39,40,41,42,5,6,43,44,45,47,46,48,50,51,49,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28;s32s36;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;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;s43;s43;s47;/rC:;3.7942,12.1603,0;-.5,-.866,0;4.7942,12.1603,0;-4,6.9282,0;-2.7679,9.5263,0;-8.5,-.866,0;9.2942,4.366,0;-.5,.866,0;3.2942,13.0263,0;-1.5,-.866,0;5.2942,11.2942,0;-3.5,6.0622,0;-1.9019,10.0263,0;-7.5,-.866,0;8.7942,5.232,0;-1,1.7321,0;2.4282,12.5263,0;-2.5,-.866,0;5.7942,10.4282,0;-3,5.1962,0;-1.0359,10.5263,0;-6.5,-.866,0;8.2942,6.0981,0;-1.5,2.5981,0;1.5622,12.0263,0;-3.5,-.866,0;6.2942,9.5622,0;-2.5,4.3301,0;-.1699,11.0263,0;-5.5,-.866,0;7.7942,6.9641,0;-2,3.4641,0;.6962,11.5263,0;-4.5,-.866,0;6.7942,8.6962,0;7.2942,7.8301,0;-3.4019,13.6244,0;-4.268,13.1244,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2.5359,14.1244,0;-5,6.9282,0;-2.7679,8.5263,0;-6.5,12.9904,0;-6.866,11.6244,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.134,12.6244,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;3.5442,11.7272,0;-.25,-1.299,0;5.0442,12.5933,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;8.8612,4.116,0;9.7272,4.616,0;9.5442,3.933,0;-.067,1.116,0;-.933,.616,0;3.0442,13.4593,0;3.7272,13.2763,0;-1.5,-.366,0;-1.5,-1.366,0;4.8612,11.0442,0;5.7272,11.5442,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;9.2272,5.482,0;8.3612,4.982,0;-.567,1.9821,0;-1.433,1.4821,0;2.1782,12.9593,0;2.6782,12.0933,0;-2.5,-1.366,0;-2.5,-.366,0;5.3612,10.1782,0;6.2272,10.6782,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;8.7272,6.3481,0;7.8612,5.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.3122,12.4593,0;1.8122,11.5933,0;-3.5,-1.366,0;-3.5,-.366,0;5.8612,9.3122,0;6.7272,9.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;8.2272,7.2141,0;7.3612,6.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;.4462,11.9593,0;.9462,11.0933,0;-4.5,-1.366,0;-4.5,-.366,0;6.3612,8.4462,0;7.2272,8.9462,0;7.7272,8.0801,0;6.8612,7.5801,0;-3.1519,13.1913,0;-3.6519,14.0574,0;-4.518,13.5574,0;-4.018,12.6913,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-2.1029,13.8744,0;-2.5359,14.6244,0;-7.299,11.8744,0;

Duplicates ChEBI179034_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p0.sdf

Formula	C₄₂H₈₀NO₈P
MW	758.07
InChIKey	VYGBMMLRWMCCRC-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	43
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.73
logP	12.6991
PSA	144.19
MR	220.333
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.81251
PM7_Total_Energy_ev	-8968.8587
PM7_Electronic_Energy_ev	-124206.46962
PM7_Dipole_Debye	3.17647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	700.45
PM7_COSMO_Volue_cubic_ang	1091.67
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.8573699421965317
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI	1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,40H,3-17,22-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,40H,3-17,22-39,43H2,1-2H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1
AuxInfo	1/1/N:8,7,16,15,24,23,32,31,37,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:8,7,16,15,24,23,32,31,37,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,38,39,40,41,42,5,6,43,44,45,47,46,48,50,51,49,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28;s32s36;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;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;s43;s43;s47;/rC:;3.7942,12.1603,0;-.5,-.866,0;4.7942,12.1603,0;-4,6.9282,0;-2.7679,9.5263,0;-8.5,-.866,0;9.2942,4.366,0;-.5,.866,0;3.2942,13.0263,0;-1.5,-.866,0;5.2942,11.2942,0;-3.5,6.0622,0;-1.9019,10.0263,0;-7.5,-.866,0;8.7942,5.232,0;-1,1.7321,0;2.4282,12.5263,0;-2.5,-.866,0;5.7942,10.4282,0;-3,5.1962,0;-1.0359,10.5263,0;-6.5,-.866,0;8.2942,6.0981,0;-1.5,2.5981,0;1.5622,12.0263,0;-3.5,-.866,0;6.2942,9.5622,0;-2.5,4.3301,0;-.1699,11.0263,0;-5.5,-.866,0;7.7942,6.9641,0;-2,3.4641,0;.6962,11.5263,0;-4.5,-.866,0;6.7942,8.6962,0;7.2942,7.8301,0;-3.4019,13.6244,0;-4.268,13.1244,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2.5359,14.1244,0;-5,6.9282,0;-2.7679,8.5263,0;-6.5,12.9904,0;-6.866,11.6244,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.134,12.6244,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;3.5442,11.7272,0;-.25,-1.299,0;5.0442,12.5933,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;8.8612,4.116,0;9.7272,4.616,0;9.5442,3.933,0;-.067,1.116,0;-.933,.616,0;3.0442,13.4593,0;3.7272,13.2763,0;-1.5,-.366,0;-1.5,-1.366,0;4.8612,11.0442,0;5.7272,11.5442,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;9.2272,5.482,0;8.3612,4.982,0;-.567,1.9821,0;-1.433,1.4821,0;2.1782,12.9593,0;2.6782,12.0933,0;-2.5,-1.366,0;-2.5,-.366,0;5.3612,10.1782,0;6.2272,10.6782,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;8.7272,6.3481,0;7.8612,5.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.3122,12.4593,0;1.8122,11.5933,0;-3.5,-1.366,0;-3.5,-.366,0;5.8612,9.3122,0;6.7272,9.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;8.2272,7.2141,0;7.3612,6.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;.4462,11.9593,0;.9462,11.0933,0;-4.5,-1.366,0;-4.5,-.366,0;6.3612,8.4462,0;7.2272,8.9462,0;7.7272,8.0801,0;6.8612,7.5801,0;-3.1519,13.1913,0;-3.6519,14.0574,0;-4.518,13.5574,0;-4.018,12.6913,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-2.1029,13.8744,0;-2.5359,14.6244,0;-7.299,11.8744,0;
Duplicates	ChEBI179034_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179034_s0_p0.sdf