CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191894_s0_p0 (105614)

Formula C₃₉H₇₆NO₇P

MW 702.01

InChIKey MGQJVOAOVWSVRA-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.31

logP 12.3498

PSA 127.12

MR 205.712

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.31167

PM7_Total_Energy_ev -8250.1534

PM7_Electronic_Energy_ev -107686.7245

PM7_Dipole_Debye 6.14586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 664.99

PM7_COSMO_Volue_cubic_ang 1030.63

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.601019145146928

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] (~{Z})-hexadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC)CCCCCC

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

InChI 1/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,34-31-/t38-/m1/s1

AuxInfo 1/1/N:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,35,4,36,37,38,39,5,40,41,42,43,44,45,46,47,48/E:(42,43)/F:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,35,4,36,37,38,39,5,40,41,43,42,44,45,46,47,48/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15;s16;s17;s19;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d5;;;s4s39;s5s37;s36;s38;d42s43s46s47;s1;s2;s3;s4;s6;s6;s6;s7;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;s40;s43;/rC:;-.5,-.866,0;7.232,-7.5263,0;6.366,-8.0263,0;3.5,-7.7942,0;-3,5.1962,0;7.2321,8.4737,0;-.5,.866,0;0,-1.7321,0;7.232,-6.5263,0;3,-6.9282,0;-2.5,4.3301,0;7.2321,7.4737,0;-1,1.7321,0;.5,-2.5981,0;7.232,-5.5263,0;2.5,-6.0622,0;-2,3.4641,0;7.2321,6.4737,0;-1.5,2.5981,0;1,-3.4641,0;7.232,-4.5263,0;2,-5.1962,0;7.2321,5.4737,0;1.5,-4.3301,0;7.232,-3.5263,0;7.2321,4.4737,0;7.232,-2.5263,0;7.2321,3.4737,0;7.2321,-1.5263,0;7.2321,2.4737,0;7.2321,-.5263,0;7.2321,1.4737,0;7.2321,.4737,0;9.5981,-10.6244,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;10.4641,-10.1244,0;3,-8.6603,0;7.5,-12.9904,0;6.134,-12.6244,0;6.366,-9.0263,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;7.6651,-7.7763,0;5.933,-7.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;6.7321,8.4737,0;7.7321,8.4737,0;7.2321,8.9737,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;6.732,-6.5263,0;7.732,-6.5263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;7.7321,7.4737,0;6.7321,7.4737,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;6.732,-5.5263,0;7.732,-5.5263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;7.7321,6.4737,0;6.7321,6.4737,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;6.732,-4.5263,0;7.732,-4.5263,0;1.567,-5.4462,0;2.433,-4.9462,0;7.7321,5.4737,0;6.7321,5.4737,0;1.933,-4.0801,0;1.067,-4.5801,0;6.732,-3.5263,0;7.732,-3.5263,0;7.7321,4.4737,0;6.7321,4.4737,0;6.732,-2.5263,0;7.732,-2.5263,0;7.7321,3.4737,0;6.7321,3.4737,0;6.7321,-1.5263,0;7.7321,-1.5263,0;7.7321,2.4737,0;6.7321,2.4737,0;6.7321,-.5263,0;7.7321,-.5263,0;7.7321,1.4737,0;6.7321,1.4737,0;6.7321,.4737,0;7.7321,.4737,0;9.3481,-10.1913,0;9.8481,-11.0574,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;10.4641,-9.6244,0;10.8971,-10.3744,0;6.134,-13.1244,0;

Duplicates ChEBI191894_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p0.sdf

Formula	C₃₉H₇₆NO₇P
MW	702.01
InChIKey	MGQJVOAOVWSVRA-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.31
logP	12.3498
PSA	127.12
MR	205.712
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.31167
PM7_Total_Energy_ev	-8250.1534
PM7_Electronic_Energy_ev	-107686.7245
PM7_Dipole_Debye	6.14586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	664.99
PM7_COSMO_Volue_cubic_ang	1030.63
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.601019145146928
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] (~{Z})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCCCC
InChI	1/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,34-31-/t38-/m1/s1
AuxInfo	1/1/N:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,35,4,36,37,38,39,5,40,41,42,43,44,45,46,47,48/E:(42,43)/F:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,35,4,36,37,38,39,5,40,41,43,42,44,45,46,47,48/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15;s16;s17;s19;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d5;;;s4s39;s5s37;s36;s38;d42s43s46s47;s1;s2;s3;s4;s6;s6;s6;s7;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;s40;s43;/rC:;-.5,-.866,0;7.232,-7.5263,0;6.366,-8.0263,0;3.5,-7.7942,0;-3,5.1962,0;7.2321,8.4737,0;-.5,.866,0;0,-1.7321,0;7.232,-6.5263,0;3,-6.9282,0;-2.5,4.3301,0;7.2321,7.4737,0;-1,1.7321,0;.5,-2.5981,0;7.232,-5.5263,0;2.5,-6.0622,0;-2,3.4641,0;7.2321,6.4737,0;-1.5,2.5981,0;1,-3.4641,0;7.232,-4.5263,0;2,-5.1962,0;7.2321,5.4737,0;1.5,-4.3301,0;7.232,-3.5263,0;7.2321,4.4737,0;7.232,-2.5263,0;7.2321,3.4737,0;7.2321,-1.5263,0;7.2321,2.4737,0;7.2321,-.5263,0;7.2321,1.4737,0;7.2321,.4737,0;9.5981,-10.6244,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;10.4641,-10.1244,0;3,-8.6603,0;7.5,-12.9904,0;6.134,-12.6244,0;6.366,-9.0263,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;7.6651,-7.7763,0;5.933,-7.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;6.7321,8.4737,0;7.7321,8.4737,0;7.2321,8.9737,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;6.732,-6.5263,0;7.732,-6.5263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;7.7321,7.4737,0;6.7321,7.4737,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;6.732,-5.5263,0;7.732,-5.5263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;7.7321,6.4737,0;6.7321,6.4737,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;6.732,-4.5263,0;7.732,-4.5263,0;1.567,-5.4462,0;2.433,-4.9462,0;7.7321,5.4737,0;6.7321,5.4737,0;1.933,-4.0801,0;1.067,-4.5801,0;6.732,-3.5263,0;7.732,-3.5263,0;7.7321,4.4737,0;6.7321,4.4737,0;6.732,-2.5263,0;7.732,-2.5263,0;7.7321,3.4737,0;6.7321,3.4737,0;6.7321,-1.5263,0;7.7321,-1.5263,0;7.7321,2.4737,0;6.7321,2.4737,0;6.7321,-.5263,0;7.7321,-.5263,0;7.7321,1.4737,0;6.7321,1.4737,0;6.7321,.4737,0;7.7321,.4737,0;9.3481,-10.1913,0;9.8481,-11.0574,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;10.4641,-9.6244,0;10.8971,-10.3744,0;6.134,-13.1244,0;
Duplicates	ChEBI191894_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p0.sdf