CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184606_s0_p7 (99306)

Formula C₃₆H₇₂NO₇P

MW 661.94

InChIKey UBSQUFRHLMOAJH-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.22

logP 9.9864

PSA 128.74

MR 193.022

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.01514

PM7_Total_Energy_ev -7827.6418

PM7_Electronic_Energy_ev -88405.87237

PM7_Dipole_Debye 9.30247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.677

PM7_COSMO_Area_square_ang 701.52

PM7_COSMO_Volue_cubic_ang 936.75

PM7_Electron_Affinity_ev -0.677

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.777

PM7_Global_Hardness_ev 4.8885

PM7_Global_Softness_ev 0.20456172650097168

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.222125

PM7_Electrophilicity_ev 1.8141282857727319

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(~{Z})-hexadec-1-enoxy]-3-pentadecanoyloxy-propyl] phosphate

SMILES C(=COC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCCCCC

InChI 1/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-35(34-44-45(39,40)43-32-30-37)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/f/h37H

InChI_3D 1S/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-35(34-44-45(39,40)43-32-30-37)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/p+1/b31-28-/t35-/m1/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,39,40,41,42,43,44,45/E:(39,40)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;;s32;;;s34s35;s32;d3;;;s2s36;s3s34;s33;s35;d39s40s43s44;s1;s2;s4;s4;s4;s5;s5;s5;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;s37;s37;s37;/rC:;-.5,-.866,0;-.2679,-3.7321,0;-7,12.1244,0;11.8564,-10.732,0;-.5,.866,0;.5981,-4.2321,0;-6.5,11.2583,0;10.9904,-10.232,0;-1,1.7321,0;1.4641,-4.7321,0;-6,10.3923,0;10.1244,-9.732,0;-1.5,2.5981,0;2.3301,-5.2321,0;-5.5,9.5263,0;9.2583,-9.232,0;-2,3.4641,0;3.1962,-5.7321,0;-5,8.6603,0;8.3923,-8.732,0;-2.5,4.3301,0;4.0622,-6.232,0;-4.5,7.7942,0;7.5263,-8.232,0;-3,5.1962,0;4.9282,-6.732,0;-4,6.9282,0;6.6603,-7.732,0;-3.5,6.0622,0;5.7942,-7.232,0;-7.1962,1.2679,0;-6.3301,.7679,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-8.0622,1.7679,0;-1.134,-4.2321,0;-4.0981,.634,0;-5.0981,-1.0981,0;-1.5,-.866,0;-.2679,-2.7321,0;-5.4641,.2679,0;-3.7321,-.7321,0;-4.5981,-.2321,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;11.6064,-11.1651,0;12.1064,-10.299,0;12.2894,-10.982,0;-.933,.616,0;-.067,1.116,0;.3481,-4.6651,0;.8481,-3.799,0;-6.067,11.5083,0;-6.933,11.0083,0;11.2404,-9.799,0;10.7404,-10.6651,0;-1.433,1.4821,0;-.567,1.9821,0;1.2141,-5.1651,0;1.7141,-4.299,0;-5.567,10.6423,0;-6.433,10.1423,0;10.3744,-9.299,0;9.8744,-10.1651,0;-1.933,2.3481,0;-1.067,2.8481,0;2.0801,-5.6651,0;2.5801,-4.799,0;-5.067,9.7763,0;-5.933,9.2763,0;9.5083,-8.799,0;9.0083,-9.6651,0;-2.433,3.2141,0;-1.567,3.7141,0;2.9462,-6.1651,0;3.4462,-5.299,0;-4.567,8.9103,0;-5.433,8.4103,0;8.6423,-8.299,0;8.1423,-9.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;3.8122,-6.6651,0;4.3122,-5.799,0;-4.067,8.0442,0;-4.933,7.5442,0;7.7763,-7.799,0;7.2763,-8.6651,0;-3.433,4.9462,0;-2.567,5.4462,0;4.6782,-7.1651,0;5.1782,-6.299,0;-3.567,7.1782,0;-4.433,6.6782,0;6.9103,-7.299,0;6.4103,-8.1651,0;-3.933,5.8122,0;-3.067,6.3122,0;5.5442,-7.6651,0;6.0442,-6.799,0;-7.4462,.8349,0;-6.9462,1.701,0;-6.5801,.3349,0;-6.0801,1.201,0;-1.384,-2.6651,0;-.884,-1.799,0;-2.616,-.799,0;-3.116,-1.6651,0;-2.25,-2.1651,0;-8.3122,1.3349,0;-7.8122,2.201,0;-8.4952,2.0179,0;

Duplicates ChEBI184606_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p7.sdf

Formula	C₃₆H₇₂NO₇P
MW	661.94
InChIKey	UBSQUFRHLMOAJH-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.22
logP	9.9864
PSA	128.74
MR	193.022
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.01514
PM7_Total_Energy_ev	-7827.6418
PM7_Electronic_Energy_ev	-88405.87237
PM7_Dipole_Debye	9.30247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.677
PM7_COSMO_Area_square_ang	701.52
PM7_COSMO_Volue_cubic_ang	936.75
PM7_Electron_Affinity_ev	-0.677
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.777
PM7_Global_Hardness_ev	4.8885
PM7_Global_Softness_ev	0.20456172650097168
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.222125
PM7_Electrophilicity_ev	1.8141282857727319
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(~{Z})-hexadec-1-enoxy]-3-pentadecanoyloxy-propyl] phosphate
SMILES	C(=COC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCCCCC
InChI	1/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-35(34-44-45(39,40)43-32-30-37)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/f/h37H
InChI_3D	1S/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-35(34-44-45(39,40)43-32-30-37)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/p+1/b31-28-/t35-/m1/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,39,40,41,42,43,44,45/E:(39,40)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;;s32;;;s34s35;s32;d3;;;s2s36;s3s34;s33;s35;d39s40s43s44;s1;s2;s4;s4;s4;s5;s5;s5;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;s37;s37;s37;/rC:;-.5,-.866,0;-.2679,-3.7321,0;-7,12.1244,0;11.8564,-10.732,0;-.5,.866,0;.5981,-4.2321,0;-6.5,11.2583,0;10.9904,-10.232,0;-1,1.7321,0;1.4641,-4.7321,0;-6,10.3923,0;10.1244,-9.732,0;-1.5,2.5981,0;2.3301,-5.2321,0;-5.5,9.5263,0;9.2583,-9.232,0;-2,3.4641,0;3.1962,-5.7321,0;-5,8.6603,0;8.3923,-8.732,0;-2.5,4.3301,0;4.0622,-6.232,0;-4.5,7.7942,0;7.5263,-8.232,0;-3,5.1962,0;4.9282,-6.732,0;-4,6.9282,0;6.6603,-7.732,0;-3.5,6.0622,0;5.7942,-7.232,0;-7.1962,1.2679,0;-6.3301,.7679,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-8.0622,1.7679,0;-1.134,-4.2321,0;-4.0981,.634,0;-5.0981,-1.0981,0;-1.5,-.866,0;-.2679,-2.7321,0;-5.4641,.2679,0;-3.7321,-.7321,0;-4.5981,-.2321,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;11.6064,-11.1651,0;12.1064,-10.299,0;12.2894,-10.982,0;-.933,.616,0;-.067,1.116,0;.3481,-4.6651,0;.8481,-3.799,0;-6.067,11.5083,0;-6.933,11.0083,0;11.2404,-9.799,0;10.7404,-10.6651,0;-1.433,1.4821,0;-.567,1.9821,0;1.2141,-5.1651,0;1.7141,-4.299,0;-5.567,10.6423,0;-6.433,10.1423,0;10.3744,-9.299,0;9.8744,-10.1651,0;-1.933,2.3481,0;-1.067,2.8481,0;2.0801,-5.6651,0;2.5801,-4.799,0;-5.067,9.7763,0;-5.933,9.2763,0;9.5083,-8.799,0;9.0083,-9.6651,0;-2.433,3.2141,0;-1.567,3.7141,0;2.9462,-6.1651,0;3.4462,-5.299,0;-4.567,8.9103,0;-5.433,8.4103,0;8.6423,-8.299,0;8.1423,-9.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;3.8122,-6.6651,0;4.3122,-5.799,0;-4.067,8.0442,0;-4.933,7.5442,0;7.7763,-7.799,0;7.2763,-8.6651,0;-3.433,4.9462,0;-2.567,5.4462,0;4.6782,-7.1651,0;5.1782,-6.299,0;-3.567,7.1782,0;-4.433,6.6782,0;6.9103,-7.299,0;6.4103,-8.1651,0;-3.933,5.8122,0;-3.067,6.3122,0;5.5442,-7.6651,0;6.0442,-6.799,0;-7.4462,.8349,0;-6.9462,1.701,0;-6.5801,.3349,0;-6.0801,1.201,0;-1.384,-2.6651,0;-.884,-1.799,0;-2.616,-.799,0;-3.116,-1.6651,0;-2.25,-2.1651,0;-8.3122,1.3349,0;-7.8122,2.201,0;-8.4952,2.0179,0;
Duplicates	ChEBI184606_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p7.sdf