CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187559_s0 (101974)

Formula C₃₉H₇₆NO₈P

MW 718.01

InChIKey DXMFSJWRYHHKSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.2

logP 10.6297

PSA 118.17

MR 206.053

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.06496

PM7_Total_Energy_ev -8545.34984

PM7_Electronic_Energy_ev -110168.3359

PM7_Dipole_Debye 15.3368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 700.63

PM7_COSMO_Volue_cubic_ang 1009.02

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.3095051060487037

OPENEYE_Name [(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC)CCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CCCCCCCC

InChI 1/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h18-19,37H,6-17,20-36H2,1-5H3

InChI_3D 1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h18-19,37H,6-17,20-36H2,1-5H3/p+1/b19-18-/t37-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,14,15,20,21,26,27,22,30,16,32,10,34,1,2,11,33,17,23,31,28,29,24,25,18,19,12,13,35,36,37,38,39,3,4,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32s33;;s35;;;s37s38;s7s8s9s35;;d3;d4;;s3s37;s4s39;s36;s38;s41d44s47s48;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;3.5,-7.7942,0;6.366,-8.0263,0;-3.5,6.0622,0;17.6244,-1.5263,0;11.3301,-9.6244,0;10.9641,-10.9904,0;9.9641,-9.2583,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;7.232,-7.5263,0;-3,5.1962,0;16.7583,-2.0263,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;8.0981,-7.0263,0;-2.5,4.3301,0;15.8923,-2.5263,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;8.9641,-6.5263,0;-2,3.4641,0;15.0263,-3.0263,0;1.5,-4.3301,0;9.8301,-6.0263,0;14.1603,-3.5263,0;10.6962,-5.5263,0;13.2942,-4.0263,0;11.5622,-5.0263,0;12.4282,-4.5263,0;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;6.134,-12.6244,0;3,-8.6603,0;5.5,-7.5263,0;7.5,-12.9904,0;4.5,-7.7942,0;6.366,-9.0263,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;17.8744,-1.9593,0;17.3744,-1.0933,0;18.0574,-1.2763,0;11.0801,-9.1913,0;11.5801,-10.0574,0;11.7631,-9.3744,0;11.3971,-10.7404,0;10.5311,-11.2404,0;11.2141,-11.4234,0;9.5311,-9.5083,0;10.3971,-9.0083,0;9.7141,-8.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;6.982,-7.0933,0;7.482,-7.9593,0;-2.567,5.4462,0;-3.433,4.9462,0;16.5083,-1.5933,0;17.0083,-2.4593,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;7.8481,-6.5933,0;8.3481,-7.4593,0;-2.067,4.5801,0;-2.933,4.0801,0;15.6423,-2.0933,0;16.1423,-2.9593,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;8.7141,-6.0933,0;9.2141,-6.9593,0;-1.567,3.7141,0;-2.433,3.2141,0;14.7763,-2.5933,0;15.2763,-3.4593,0;1.933,-4.0801,0;1.067,-4.5801,0;9.5801,-5.5933,0;10.0801,-6.4593,0;13.9103,-3.0933,0;14.4103,-3.9593,0;10.4462,-5.0933,0;10.9462,-5.9593,0;13.0442,-3.5933,0;13.5442,-4.4593,0;11.8122,-5.4593,0;11.3122,-4.5933,0;12.1782,-4.0933,0;12.6782,-4.9593,0;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;

Duplicates ChEBI187559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187559_s0.sdf

Formula	C₃₉H₇₆NO₈P
MW	718.01
InChIKey	DXMFSJWRYHHKSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.2
logP	10.6297
PSA	118.17
MR	206.053
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.06496
PM7_Total_Energy_ev	-8545.34984
PM7_Electronic_Energy_ev	-110168.3359
PM7_Dipole_Debye	15.3368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	700.63
PM7_COSMO_Volue_cubic_ang	1009.02
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.3095051060487037
OPENEYE_Name	[(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CCCCCCCC
InChI	1/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h18-19,37H,6-17,20-36H2,1-5H3
InChI_3D	1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h18-19,37H,6-17,20-36H2,1-5H3/p+1/b19-18-/t37-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,14,15,20,21,26,27,22,30,16,32,10,34,1,2,11,33,17,23,31,28,29,24,25,18,19,12,13,35,36,37,38,39,3,4,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32s33;;s35;;;s37s38;s7s8s9s35;;d3;d4;;s3s37;s4s39;s36;s38;s41d44s47s48;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;3.5,-7.7942,0;6.366,-8.0263,0;-3.5,6.0622,0;17.6244,-1.5263,0;11.3301,-9.6244,0;10.9641,-10.9904,0;9.9641,-9.2583,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;7.232,-7.5263,0;-3,5.1962,0;16.7583,-2.0263,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;8.0981,-7.0263,0;-2.5,4.3301,0;15.8923,-2.5263,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;8.9641,-6.5263,0;-2,3.4641,0;15.0263,-3.0263,0;1.5,-4.3301,0;9.8301,-6.0263,0;14.1603,-3.5263,0;10.6962,-5.5263,0;13.2942,-4.0263,0;11.5622,-5.0263,0;12.4282,-4.5263,0;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;6.134,-12.6244,0;3,-8.6603,0;5.5,-7.5263,0;7.5,-12.9904,0;4.5,-7.7942,0;6.366,-9.0263,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;17.8744,-1.9593,0;17.3744,-1.0933,0;18.0574,-1.2763,0;11.0801,-9.1913,0;11.5801,-10.0574,0;11.7631,-9.3744,0;11.3971,-10.7404,0;10.5311,-11.2404,0;11.2141,-11.4234,0;9.5311,-9.5083,0;10.3971,-9.0083,0;9.7141,-8.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;6.982,-7.0933,0;7.482,-7.9593,0;-2.567,5.4462,0;-3.433,4.9462,0;16.5083,-1.5933,0;17.0083,-2.4593,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;7.8481,-6.5933,0;8.3481,-7.4593,0;-2.067,4.5801,0;-2.933,4.0801,0;15.6423,-2.0933,0;16.1423,-2.9593,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;8.7141,-6.0933,0;9.2141,-6.9593,0;-1.567,3.7141,0;-2.433,3.2141,0;14.7763,-2.5933,0;15.2763,-3.4593,0;1.933,-4.0801,0;1.067,-4.5801,0;9.5801,-5.5933,0;10.0801,-6.4593,0;13.9103,-3.0933,0;14.4103,-3.9593,0;10.4462,-5.0933,0;10.9462,-5.9593,0;13.0442,-3.5933,0;13.5442,-4.4593,0;11.8122,-5.4593,0;11.3122,-4.5933,0;12.1782,-4.0933,0;12.6782,-4.9593,0;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;
Duplicates	ChEBI187559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187559_s0.sdf