CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185352 (99987)

Formula C₂₉H₄₉O₁₀P

MW 588.67

InChIKey UVIYMCDHXVPFLM-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.14

logP 6.0827

PSA 163.31

MR 155.611

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.63432

PM7_Total_Energy_ev -7356.27058

PM7_Electronic_Energy_ev -79089.64001

PM7_Dipole_Debye 4.75475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 533.47

PM7_COSMO_Volue_cubic_ang 791.53

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.692083666208963

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

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)COP(=O)(O)O

InChI 1/C29H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,27H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/f/h34-35H

InChI_3D 1S/C29H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,27H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/b10-9-,20-18+/t27-/m1/s1

AuxInfo 1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,28,6,29,7,8,30,31,32,33,34,35,36,37,39,38,40/E:(34,35,36)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,28,6,29,7,8,30,31,32,33,35,36,34,37,39,38,40/E:(34,35)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;;s27s28;d5;d6;d7;d8;;;;s7s27;s8s29;s28;d34s35s36s39;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;s35;s36;/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;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-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;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-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;-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;-8.5981,-4.5622,0;-6.5981,-2.8301,0;

Duplicates ChEBI185352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185352.sdf

Formula	C₂₉H₄₉O₁₀P
MW	588.67
InChIKey	UVIYMCDHXVPFLM-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.14
logP	6.0827
PSA	163.31
MR	155.611
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.63432
PM7_Total_Energy_ev	-7356.27058
PM7_Electronic_Energy_ev	-79089.64001
PM7_Dipole_Debye	4.75475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	533.47
PM7_COSMO_Volue_cubic_ang	791.53
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.692083666208963
OPENEYE_Name	[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)COP(=O)(O)O
InChI	1/C29H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,27H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/f/h34-35H
InChI_3D	1S/C29H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,27H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/b10-9-,20-18+/t27-/m1/s1
AuxInfo	1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,28,6,29,7,8,30,31,32,33,34,35,36,37,39,38,40/E:(34,35,36)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,28,6,29,7,8,30,31,32,33,35,36,34,37,39,38,40/E:(34,35)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;;s27s28;d5;d6;d7;d8;;;;s7s27;s8s29;s28;d34s35s36s39;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;s35;s36;/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;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-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;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-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;-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;-8.5981,-4.5622,0;-6.5981,-2.8301,0;
Duplicates	ChEBI185352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185352.sdf