CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187098_s0_p7 (101547)

Formula C₃₆H₇₁N₂O₆P

MW 658.94

InChIKey JMUVJDCMLYCVJU-PHLAQJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.88

logP 9.1131

PSA 142.54

MR 194.342

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.82312

PM7_Total_Energy_ev -7704.55779

PM7_Electronic_Energy_ev -82316.22235

PM7_Dipole_Debye 10.20359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 771.85

PM7_COSMO_Volue_cubic_ang 918.2

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.2645089780536467

OPENEYE_Name 2-azaniumylethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(icosanoylamino)tetradeca-4,6-dienyl] phosphate

SMILES C(=CCCCCCCC)C=CC(C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h37-38H

InChI_3D 1S/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/p+1/b25-23+,29-27+/t34-,35-/m0/s1

AuxInfo 1/1/N:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,31,30,28,26,24,8,22,3,20,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,40,42,43,44,45/E:(41,42)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s32;;s4;s34s35;s32;s5s36;d5;;s35;;s33;s34;d40s42s43s44;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;s36;s37;s37;s38;s41;s37;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;-7.5,.866,0;14.8205,-13.5981,0;-1.5,.866,0;-.7679,-4.5981,0;-6.5,.866,0;13.9545,-13.0981,0;-2.5,.866,0;.0981,-5.0981,0;-5.5,.866,0;13.0885,-12.5981,0;-3.5,.866,0;.9641,-5.5981,0;-4.5,.866,0;12.2224,-12.0981,0;1.8301,-6.0981,0;11.3564,-11.5981,0;2.6962,-6.5981,0;10.4904,-11.0981,0;3.5622,-7.0981,0;9.6244,-10.5981,0;4.4282,-7.5981,0;8.7583,-10.0981,0;5.2942,-8.0981,0;7.8923,-9.5981,0;6.1603,-8.5981,0;7.0263,-9.0981,0;-5.5,-7.7942,0;-5,-6.9282,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-6,-8.6603,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.866,-4.6962,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;14.5705,-14.0311,0;15.0705,-13.1651,0;15.2535,-13.8481,0;-1.5,.366,0;-1.5,1.366,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;14.2045,-12.6651,0;13.7045,-13.5311,0;-2.5,1.366,0;-2.5,.366,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;13.3385,-12.1651,0;12.8385,-13.0311,0;-3.5,1.366,0;-3.5,.366,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;12.4724,-11.6651,0;11.9724,-12.5311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;11.6064,-11.1651,0;11.1064,-12.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;10.7404,-10.6651,0;10.2404,-11.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;9.8744,-10.1651,0;9.3744,-11.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;5.9103,-9.0311,0;6.4103,-8.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-1.201,-2.8481,0;-2.866,-.7321,0;-6.25,-9.0933,0;

Duplicates ChEBI187098_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p7.sdf

Formula	C₃₆H₇₁N₂O₆P
MW	658.94
InChIKey	JMUVJDCMLYCVJU-PHLAQJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.88
logP	9.1131
PSA	142.54
MR	194.342
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.82312
PM7_Total_Energy_ev	-7704.55779
PM7_Electronic_Energy_ev	-82316.22235
PM7_Dipole_Debye	10.20359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	771.85
PM7_COSMO_Volue_cubic_ang	918.2
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.2645089780536467
OPENEYE_Name	2-azaniumylethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(icosanoylamino)tetradeca-4,6-dienyl] phosphate
SMILES	C(=CCCCCCCC)C=CC(C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h37-38H
InChI_3D	1S/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/p+1/b25-23+,29-27+/t34-,35-/m0/s1
AuxInfo	1/1/N:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,31,30,28,26,24,8,22,3,20,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,40,42,43,44,45/E:(41,42)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s32;;s4;s34s35;s32;s5s36;d5;;s35;;s33;s34;d40s42s43s44;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;s36;s37;s37;s38;s41;s37;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;-7.5,.866,0;14.8205,-13.5981,0;-1.5,.866,0;-.7679,-4.5981,0;-6.5,.866,0;13.9545,-13.0981,0;-2.5,.866,0;.0981,-5.0981,0;-5.5,.866,0;13.0885,-12.5981,0;-3.5,.866,0;.9641,-5.5981,0;-4.5,.866,0;12.2224,-12.0981,0;1.8301,-6.0981,0;11.3564,-11.5981,0;2.6962,-6.5981,0;10.4904,-11.0981,0;3.5622,-7.0981,0;9.6244,-10.5981,0;4.4282,-7.5981,0;8.7583,-10.0981,0;5.2942,-8.0981,0;7.8923,-9.5981,0;6.1603,-8.5981,0;7.0263,-9.0981,0;-5.5,-7.7942,0;-5,-6.9282,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-6,-8.6603,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.866,-4.6962,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;14.5705,-14.0311,0;15.0705,-13.1651,0;15.2535,-13.8481,0;-1.5,.366,0;-1.5,1.366,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;14.2045,-12.6651,0;13.7045,-13.5311,0;-2.5,1.366,0;-2.5,.366,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;13.3385,-12.1651,0;12.8385,-13.0311,0;-3.5,1.366,0;-3.5,.366,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;12.4724,-11.6651,0;11.9724,-12.5311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;11.6064,-11.1651,0;11.1064,-12.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;10.7404,-10.6651,0;10.2404,-11.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;9.8744,-10.1651,0;9.3744,-11.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;5.9103,-9.0311,0;6.4103,-8.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-1.201,-2.8481,0;-2.866,-.7321,0;-6.25,-9.0933,0;
Duplicates	ChEBI187098_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p7.sdf