CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185079_s0_p0 (99743)

Formula C₃₁H₅₄NO₁₀P

MW 631.74

InChIKey AIJDATWGBVIZEN-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.87

logP 6.766

PSA 178.33

MR 167.856

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.66461

PM7_Total_Energy_ev -7855.04354

PM7_Electronic_Energy_ev -89834.62818

PM7_Dipole_Debye 5.73956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 563.99

PM7_COSMO_Volue_cubic_ang 857.05

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.5095

PM7_Electronigativity_ev 5.5095

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.762810245444403

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OCCN)O

InChI 1/C31H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,29H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C31H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,29H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/b10-9-,20-18+/t29-/m1/s1

AuxInfo 1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,27,5,28,29,30,6,31,7,8,32,33,34,35,36,37,38,39,41,42,40,43/E:(37,38)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,27,5,28,29,30,6,31,7,8,32,33,34,35,36,38,37,39,41,42,40,43/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;s27;;;s29s30;s27;d5;d6;d7;d8;;;s7s29;s8s31;s28;s30;d37s38s41s42;s1;s2;s3;s4;s5;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;s32;s32;s38;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-6.0981,-1.0981,0;-6.5981,-1.9641,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-5.5981,-.2321,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.4641,-3.1962,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-7.0981,-2.8301,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-6.5311,-.8481,0;-5.6651,-1.3481,0;-6.1651,-2.2141,0;-7.0311,-1.7141,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-5.616,-4.2631,0;-6.116,-5.1292,0;-5.25,-5.6292,0;-5.8481,.201,0;-5.0981,-.2321,0;-8.5981,-4.5622,0;

Duplicates ChEBI185079_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185079_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185079_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185079_s0_p0.sdf

Formula	C₃₁H₅₄NO₁₀P
MW	631.74
InChIKey	AIJDATWGBVIZEN-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.87
logP	6.766
PSA	178.33
MR	167.856
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.66461
PM7_Total_Energy_ev	-7855.04354
PM7_Electronic_Energy_ev	-89834.62818
PM7_Dipole_Debye	5.73956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	563.99
PM7_COSMO_Volue_cubic_ang	857.05
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.5095
PM7_Electronigativity_ev	5.5095
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.762810245444403
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OCCN)O
InChI	1/C31H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,29H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C31H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,29H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/b10-9-,20-18+/t29-/m1/s1
AuxInfo	1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,27,5,28,29,30,6,31,7,8,32,33,34,35,36,37,38,39,41,42,40,43/E:(37,38)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,27,5,28,29,30,6,31,7,8,32,33,34,35,36,38,37,39,41,42,40,43/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;s27;;;s29s30;s27;d5;d6;d7;d8;;;s7s29;s8s31;s28;s30;d37s38s41s42;s1;s2;s3;s4;s5;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;s32;s32;s38;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-6.0981,-1.0981,0;-6.5981,-1.9641,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-5.5981,-.2321,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.4641,-3.1962,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-7.0981,-2.8301,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-6.5311,-.8481,0;-5.6651,-1.3481,0;-6.1651,-2.2141,0;-7.0311,-1.7141,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-5.616,-4.2631,0;-6.116,-5.1292,0;-5.25,-5.6292,0;-5.8481,.201,0;-5.0981,-.2321,0;-8.5981,-4.5622,0;
Duplicates	ChEBI185079_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185079_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185079_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185079_s0_p0.sdf