CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192343_s0_p0 (105983)

Formula C₃₆H₇₂NO₇P

MW 661.94

InChIKey AQXKZUUCJYGHMB-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 38

Unbranched_Chain 18

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 11.89

logP 11.4035

PSA 127.12

MR 191.765

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.66294

PM7_Total_Energy_ev -7828.26383

PM7_Electronic_Energy_ev -87314.15912

PM7_Dipole_Debye 3.56632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 725.16

PM7_COSMO_Volue_cubic_ang 938.73

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.612624592833876

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] pentadecanoate

SMILES C(=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(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/h39H

InChI_3D 1S/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(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)/b31-28-/t35-/m1/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,39,40,41,43,44,42,45/E:(39,40)/F:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,40,39,41,43,44,42,45/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s2s34;s3s36;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;s40;/rC:;-.5,-.866,0;.7321,-3.4641,0;-7,12.1244,0;12.8564,-10.4641,0;-.5,.866,0;1.5981,-3.9641,0;-6.5,11.2583,0;11.9904,-9.9641,0;-1,1.7321,0;2.4641,-4.4641,0;-6,10.3923,0;11.1244,-9.4641,0;-1.5,2.5981,0;3.3301,-4.9641,0;-5.5,9.5263,0;10.2583,-8.9641,0;-2,3.4641,0;4.1962,-5.4641,0;-5,8.6603,0;9.3923,-8.4641,0;-2.5,4.3301,0;5.0622,-5.9641,0;-4.5,7.7942,0;8.5263,-7.9641,0;-3,5.1962,0;5.9282,-6.4641,0;-4,6.9282,0;7.6603,-7.4641,0;-3.5,6.0622,0;6.7942,-6.9641,0;.0981,-7.5622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;13.1064,-10.0311,0;12.6064,-10.8971,0;13.2894,-10.7141,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;-6.067,11.5083,0;-6.933,11.0083,0;11.7404,-10.3971,0;12.2404,-9.5311,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;-5.567,10.6423,0;-6.433,10.1423,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;-5.067,9.7763,0;-5.933,9.2763,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;-4.567,8.9103,0;-5.433,8.4103,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;-4.067,8.0442,0;-4.933,7.5442,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-3.433,4.9462,0;-2.567,5.4462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;-3.567,7.1782,0;-4.433,6.6782,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-3.933,5.8122,0;-3.067,6.3122,0;7.0442,-6.5311,0;6.5442,-7.3971,0;.3481,-7.1292,0;-.1519,-7.9952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;-3.799,-5.8122,0;

Duplicates ChEBI192343_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192343_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192343_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192343_s0_p0.sdf

Formula	C₃₆H₇₂NO₇P
MW	661.94
InChIKey	AQXKZUUCJYGHMB-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	38
Unbranched_Chain	18
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	11.89
logP	11.4035
PSA	127.12
MR	191.765
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.66294
PM7_Total_Energy_ev	-7828.26383
PM7_Electronic_Energy_ev	-87314.15912
PM7_Dipole_Debye	3.56632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	725.16
PM7_COSMO_Volue_cubic_ang	938.73
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.612624592833876
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] pentadecanoate
SMILES	C(=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(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/h39H
InChI_3D	1S/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(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)/b31-28-/t35-/m1/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,39,40,41,43,44,42,45/E:(39,40)/F:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,40,39,41,43,44,42,45/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s2s34;s3s36;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;s40;/rC:;-.5,-.866,0;.7321,-3.4641,0;-7,12.1244,0;12.8564,-10.4641,0;-.5,.866,0;1.5981,-3.9641,0;-6.5,11.2583,0;11.9904,-9.9641,0;-1,1.7321,0;2.4641,-4.4641,0;-6,10.3923,0;11.1244,-9.4641,0;-1.5,2.5981,0;3.3301,-4.9641,0;-5.5,9.5263,0;10.2583,-8.9641,0;-2,3.4641,0;4.1962,-5.4641,0;-5,8.6603,0;9.3923,-8.4641,0;-2.5,4.3301,0;5.0622,-5.9641,0;-4.5,7.7942,0;8.5263,-7.9641,0;-3,5.1962,0;5.9282,-6.4641,0;-4,6.9282,0;7.6603,-7.4641,0;-3.5,6.0622,0;6.7942,-6.9641,0;.0981,-7.5622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;13.1064,-10.0311,0;12.6064,-10.8971,0;13.2894,-10.7141,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;-6.067,11.5083,0;-6.933,11.0083,0;11.7404,-10.3971,0;12.2404,-9.5311,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;-5.567,10.6423,0;-6.433,10.1423,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;-5.067,9.7763,0;-5.933,9.2763,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;-4.567,8.9103,0;-5.433,8.4103,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;-4.067,8.0442,0;-4.933,7.5442,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-3.433,4.9462,0;-2.567,5.4462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;-3.567,7.1782,0;-4.433,6.6782,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-3.933,5.8122,0;-3.067,6.3122,0;7.0442,-6.5311,0;6.5442,-7.3971,0;.3481,-7.1292,0;-.1519,-7.9952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;-3.799,-5.8122,0;
Duplicates	ChEBI192343_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192343_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192343_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192343_s0_p0.sdf