CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178496 (94629)

Formula C₃₈H₇₃O₈P

MW 688.96

InChIKey MPSAMXLBSXALAV-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 40

Unbranched_Chain 21

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 13.07

logP 11.4596

PSA 129.17

MR 198.948

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.17283

PM7_Total_Energy_ev -8197.83079

PM7_Electronic_Energy_ev -102779.2543

PM7_Dipole_Debye 1.04635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 671.57

PM7_COSMO_Volue_cubic_ang 994.34

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.771408024556018

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COP(=O)(O)O

InChI 1/C38H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C38H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/b19-18-/t36-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,35,20,14,8,2,1,7,13,19,25,33,31,27,28,21,22,15,16,9,10,36,37,38,3,4,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,35,20,14,8,2,1,7,13,19,25,33,31,27,28,21,22,15,16,9,10,36,37,38,3,4,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33s34;;;s36s37;d3;d4;;;;s3s36;s4s38;s37;d41s42s43s46;s1;s2;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;/rC:;-.5,-.866,0;-4.7679,11.5263,0;-5,8.6603,0;4.5,-9.5263,0;5.6244,17.5263,0;-.5,.866,0;0,-1.7321,0;-3.9019,12.0263,0;-4.5,7.7942,0;4,-8.6603,0;4.7583,17.0263,0;-1,1.7321,0;.5,-2.5981,0;-3.0359,12.5263,0;-4,6.9282,0;3.5,-7.7942,0;3.8923,16.5263,0;-1.5,2.5981,0;1,-3.4641,0;-2.1699,13.0263,0;-3.5,6.0622,0;3,-6.9282,0;3.0263,16.0263,0;-2,3.4641,0;1.5,-4.3301,0;-1.3038,13.5263,0;-3,5.1962,0;2.5,-6.0622,0;2.1603,15.5263,0;-2.5,4.3301,0;2,-5.1962,0;-.4378,14.0263,0;1.2942,15.0263,0;.4282,14.5263,0;-5.634,10.0263,0;-7.366,9.0263,0;-6.5,9.5263,0;-5.634,12.0263,0;-4.5,9.5263,0;-9.9641,7.5263,0;-9.5981,8.8923,0;-8.5981,7.1603,0;-4.7679,10.5263,0;-6,8.6603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;5.8744,17.0933,0;5.3744,17.9593,0;6.0574,17.7763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.1519,12.4593,0;-3.6519,11.5933,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.5083,17.4593,0;5.0083,16.5933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.2859,12.9593,0;-2.7859,12.0933,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.6423,16.9593,0;4.1423,16.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.4199,13.4593,0;-1.9199,12.5933,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;2.7763,16.4593,0;3.2763,15.5933,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.5538,13.9593,0;-1.0538,13.0933,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;1.9103,15.9593,0;2.4103,15.0933,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-.6878,14.4593,0;-.1878,13.5933,0;1.5442,14.5933,0;1.0442,15.4593,0;.1782,14.9593,0;.6782,14.0933,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-6.75,9.9593,0;-10.0981,8.8923,0;-8.0981,7.1603,0;

Duplicates ChEBI178496

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178496.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178496.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178496.sdf

Formula	C₃₈H₇₃O₈P
MW	688.96
InChIKey	MPSAMXLBSXALAV-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	40
Unbranched_Chain	21
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	13.07
logP	11.4596
PSA	129.17
MR	198.948
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.17283
PM7_Total_Energy_ev	-8197.83079
PM7_Electronic_Energy_ev	-102779.2543
PM7_Dipole_Debye	1.04635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	671.57
PM7_COSMO_Volue_cubic_ang	994.34
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.771408024556018
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C38H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C38H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/b19-18-/t36-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,35,20,14,8,2,1,7,13,19,25,33,31,27,28,21,22,15,16,9,10,36,37,38,3,4,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,35,20,14,8,2,1,7,13,19,25,33,31,27,28,21,22,15,16,9,10,36,37,38,3,4,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33s34;;;s36s37;d3;d4;;;;s3s36;s4s38;s37;d41s42s43s46;s1;s2;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;/rC:;-.5,-.866,0;-4.7679,11.5263,0;-5,8.6603,0;4.5,-9.5263,0;5.6244,17.5263,0;-.5,.866,0;0,-1.7321,0;-3.9019,12.0263,0;-4.5,7.7942,0;4,-8.6603,0;4.7583,17.0263,0;-1,1.7321,0;.5,-2.5981,0;-3.0359,12.5263,0;-4,6.9282,0;3.5,-7.7942,0;3.8923,16.5263,0;-1.5,2.5981,0;1,-3.4641,0;-2.1699,13.0263,0;-3.5,6.0622,0;3,-6.9282,0;3.0263,16.0263,0;-2,3.4641,0;1.5,-4.3301,0;-1.3038,13.5263,0;-3,5.1962,0;2.5,-6.0622,0;2.1603,15.5263,0;-2.5,4.3301,0;2,-5.1962,0;-.4378,14.0263,0;1.2942,15.0263,0;.4282,14.5263,0;-5.634,10.0263,0;-7.366,9.0263,0;-6.5,9.5263,0;-5.634,12.0263,0;-4.5,9.5263,0;-9.9641,7.5263,0;-9.5981,8.8923,0;-8.5981,7.1603,0;-4.7679,10.5263,0;-6,8.6603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;5.8744,17.0933,0;5.3744,17.9593,0;6.0574,17.7763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.1519,12.4593,0;-3.6519,11.5933,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.5083,17.4593,0;5.0083,16.5933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.2859,12.9593,0;-2.7859,12.0933,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.6423,16.9593,0;4.1423,16.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.4199,13.4593,0;-1.9199,12.5933,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;2.7763,16.4593,0;3.2763,15.5933,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.5538,13.9593,0;-1.0538,13.0933,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;1.9103,15.9593,0;2.4103,15.0933,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-.6878,14.4593,0;-.1878,13.5933,0;1.5442,14.5933,0;1.0442,15.4593,0;.1782,14.9593,0;.6782,14.0933,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-6.75,9.9593,0;-10.0981,8.8923,0;-8.0981,7.1603,0;
Duplicates	ChEBI178496
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178496.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178496.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178496.sdf