CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187492_s0_p0 (101915)

Formula C₃₀H₅₄NO₁₀P

MW 619.73

InChIKey AKIIAWKLBFLQGS-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.36

logP 6.1677

PSA 181.49

MR 164.011

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.18254

PM7_Total_Energy_ev -7732.25821

PM7_Electronic_Energy_ev -89603.3265

PM7_Dipole_Debye 4.1494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 545.3

PM7_COSMO_Volue_cubic_ang 836.8

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.845307306590258

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

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

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

InChI 1/C30H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(34)38-25-28(26-40-42(36,37)39-24-22-31)41-30(35)21-20-27(33)18-17-23-32/h9-10,17-18,23,27-28,33H,2-8,11-16,19-22,24-26,31H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(34)38-25-28(26-40-42(36,37)39-24-22-31)41-30(35)21-20-27(33)18-17-23-32/h9-10,17-18,23,27-28,33H,2-8,11-16,19-22,24-26,31H2,1H3,(H,36,37)/b10-9-,18-17+/t27-,28+/m0/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,25,5,26,27,28,29,30,6,7,31,32,36,33,34,35,37,38,40,41,39,42/E:(36,37)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,25,5,26,27,28,29,30,6,7,31,32,36,33,34,37,35,38,40,41,39,42/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;s25;;;s2s17;s27s28;s25;d5;d6;d7;;s29;;s6s27;s7s30;s26;s28;d35s37s40s41;s1;s2;s3;s4;s5;s8;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;s30;s31;s31;s36;s37;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;4.0981,-1.0981,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;.866,-1.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-.25,1.299,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;3.6651,-1.3481,0;4.5311,-.8481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;-.433,-1.9821,0;3.25,-5.6292,0;3.0981,-.2321,0;3.8481,.201,0;1.299,-1.4821,0;6.5981,-4.5622,0;

Duplicates ChEBI187492_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187492_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187492_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187492_s0_p0.sdf

Formula	C₃₀H₅₄NO₁₀P
MW	619.73
InChIKey	AKIIAWKLBFLQGS-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.36
logP	6.1677
PSA	181.49
MR	164.011
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.18254
PM7_Total_Energy_ev	-7732.25821
PM7_Electronic_Energy_ev	-89603.3265
PM7_Dipole_Debye	4.1494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	545.3
PM7_COSMO_Volue_cubic_ang	836.8
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.845307306590258
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OCCN)O
InChI	1/C30H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(34)38-25-28(26-40-42(36,37)39-24-22-31)41-30(35)21-20-27(33)18-17-23-32/h9-10,17-18,23,27-28,33H,2-8,11-16,19-22,24-26,31H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(34)38-25-28(26-40-42(36,37)39-24-22-31)41-30(35)21-20-27(33)18-17-23-32/h9-10,17-18,23,27-28,33H,2-8,11-16,19-22,24-26,31H2,1H3,(H,36,37)/b10-9-,18-17+/t27-,28+/m0/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,25,5,26,27,28,29,30,6,7,31,32,36,33,34,35,37,38,40,41,39,42/E:(36,37)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,25,5,26,27,28,29,30,6,7,31,32,36,33,34,37,35,38,40,41,39,42/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;s25;;;s2s17;s27s28;s25;d5;d6;d7;;s29;;s6s27;s7s30;s26;s28;d35s37s40s41;s1;s2;s3;s4;s5;s8;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;s30;s31;s31;s36;s37;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;4.0981,-1.0981,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;.866,-1.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-.25,1.299,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;3.6651,-1.3481,0;4.5311,-.8481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;-.433,-1.9821,0;3.25,-5.6292,0;3.0981,-.2321,0;3.8481,.201,0;1.299,-1.4821,0;6.5981,-4.5622,0;
Duplicates	ChEBI187492_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187492_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187492_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187492_s0_p0.sdf