CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185581 (100197)

Formula C₂₈H₄₇O₁₀P

MW 574.65

InChIKey TVFXQYCFQUNKIM-UBXIPSODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 30

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 5.64

logP 5.6926

PSA 163.31

MR 150.804

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.31595

PM7_Total_Energy_ev -7206.44926

PM7_Electronic_Energy_ev -76253.94323

PM7_Dipole_Debye 2.70763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 533.67

PM7_COSMO_Volue_cubic_ang 753.13

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 3.3379422098936664

OPENEYE_Name [(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

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

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

InChI 1/C28H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,26H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/f/h33-34H

InChI_3D 1S/C28H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,26H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t26-/m1/s1

AuxInfo 1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,1,2,13,12,14,5,26,27,6,28,7,8,29,30,31,32,33,34,35,36,38,37,39/E:(33,34,35)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,1,2,13,12,14,5,26,27,6,28,7,8,29,30,31,32,34,35,33,36,38,37,39/E:(33,34)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;s26s27;d5;d6;d7;d8;;;;s7s26;s8s28;s27;d33s34s35s38;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;s34;s35;/rC:;-.5,-.866,0;4.1603,-10.3301,0;5.0263,-9.8301,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;11.9545,-13.8301,0;3.2942,-9.8301,0;5.8923,-10.3301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;11.0885,-13.3301,0;2.4282,-9.3301,0;6.7583,-10.8301,0;-1.0359,-7.3301,0;10.2224,-12.8301,0;1.5622,-8.8301,0;7.6244,-11.3301,0;-.1699,-7.8301,0;9.3564,-12.3301,0;.6962,-8.3301,0;8.4904,-11.8301,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-4.5,-4.3301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-7.9641,-2.3301,0;-7.5981,-3.6962,0;-6.5981,-1.9641,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;4.1603,-10.8301,0;5.0263,-9.3301,0;-.25,1.299,0;11.7045,-14.2631,0;12.2045,-13.3971,0;12.3875,-14.0801,0;3.5442,-9.3971,0;3.0442,-10.2631,0;5.6423,-10.7631,0;6.1423,-9.8971,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;11.3385,-12.8971,0;10.8385,-13.7631,0;2.6782,-8.8971,0;2.1782,-9.7631,0;6.5083,-11.2631,0;7.0083,-10.3971,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;10.4724,-12.3971,0;9.9724,-13.2631,0;1.8122,-8.3971,0;1.3122,-9.2631,0;7.3744,-11.7631,0;7.8744,-10.8971,0;-.4199,-8.2631,0;.0801,-7.3971,0;9.6064,-11.8971,0;9.1064,-12.7631,0;.9462,-7.8971,0;.4462,-8.7631,0;8.2404,-12.2631,0;8.7404,-11.3971,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-4.75,-4.7631,0;-8.0981,-3.6962,0;-6.0981,-1.9641,0;

Duplicates ChEBI185581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185581.sdf

Formula	C₂₈H₄₇O₁₀P
MW	574.65
InChIKey	TVFXQYCFQUNKIM-UBXIPSODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	30
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	5.64
logP	5.6926
PSA	163.31
MR	150.804
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.31595
PM7_Total_Energy_ev	-7206.44926
PM7_Electronic_Energy_ev	-76253.94323
PM7_Dipole_Debye	2.70763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	533.67
PM7_COSMO_Volue_cubic_ang	753.13
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	3.3379422098936664
OPENEYE_Name	[(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(=O)CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)COP(=O)(O)O
InChI	1/C28H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,26H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/f/h33-34H
InChI_3D	1S/C28H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,26H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t26-/m1/s1
AuxInfo	1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,1,2,13,12,14,5,26,27,6,28,7,8,29,30,31,32,33,34,35,36,38,37,39/E:(33,34,35)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,1,2,13,12,14,5,26,27,6,28,7,8,29,30,31,32,34,35,33,36,38,37,39/E:(33,34)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;s26s27;d5;d6;d7;d8;;;;s7s26;s8s28;s27;d33s34s35s38;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;s34;s35;/rC:;-.5,-.866,0;4.1603,-10.3301,0;5.0263,-9.8301,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;11.9545,-13.8301,0;3.2942,-9.8301,0;5.8923,-10.3301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;11.0885,-13.3301,0;2.4282,-9.3301,0;6.7583,-10.8301,0;-1.0359,-7.3301,0;10.2224,-12.8301,0;1.5622,-8.8301,0;7.6244,-11.3301,0;-.1699,-7.8301,0;9.3564,-12.3301,0;.6962,-8.3301,0;8.4904,-11.8301,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-4.5,-4.3301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-7.9641,-2.3301,0;-7.5981,-3.6962,0;-6.5981,-1.9641,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;4.1603,-10.8301,0;5.0263,-9.3301,0;-.25,1.299,0;11.7045,-14.2631,0;12.2045,-13.3971,0;12.3875,-14.0801,0;3.5442,-9.3971,0;3.0442,-10.2631,0;5.6423,-10.7631,0;6.1423,-9.8971,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;11.3385,-12.8971,0;10.8385,-13.7631,0;2.6782,-8.8971,0;2.1782,-9.7631,0;6.5083,-11.2631,0;7.0083,-10.3971,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;10.4724,-12.3971,0;9.9724,-13.2631,0;1.8122,-8.3971,0;1.3122,-9.2631,0;7.3744,-11.7631,0;7.8744,-10.8971,0;-.4199,-8.2631,0;.0801,-7.3971,0;9.6064,-11.8971,0;9.1064,-12.7631,0;.9462,-7.8971,0;.4462,-8.7631,0;8.2404,-12.2631,0;8.7404,-11.3971,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-4.75,-4.7631,0;-8.0981,-3.6962,0;-6.0981,-1.9641,0;
Duplicates	ChEBI185581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185581.sdf