CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184684_s0_t1 (99378)

Formula C₃₁H₅₁O₁₃P

MW 662.71

InChIKey SNCLRWOTVKAUQA-WFELOSFQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.23

logP 4.9558

PSA 213

MR 169.044

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -735.12213

PM7_Total_Energy_ev -8517.92666

PM7_Electronic_Energy_ev -91775.70361

PM7_Dipole_Debye 15.09619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.561

PM7_LUMO_Energy_ev 3.17

PM7_COSMO_Area_square_ang 636.07

PM7_COSMO_Volue_cubic_ang 855.11

PM7_Electron_Affinity_ev -3.17

PM7_Ionization_Energy_ev 3.561

PM7_Energy_Gap_ev 6.731

PM7_Global_Hardness_ev 3.3655

PM7_Global_Softness_ev 0.2971326697370376

PM7_Chemical_Potential_ev -0.1955

PM7_Electronigativity_ev 0.1955

PM7_Back_Donation_Energy_ev -0.841375

PM7_Electrophilicity_ev 0.005678242460258506

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-5-enoate

SMILES C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(CO)O

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

InChI 1/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,19,21,27-28,32,34H,2-8,11-18,20,22-25H2,1H3,(H,35,36)(H,39,40)/p-2/fC31H51O13P/q-2

InChI_3D 1S/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,19,21,27-28,32,34H,2-8,11-18,20,22-25H2,1H3,(H,35,36)(H,39,40)/b10-9-,21-19+/t27-,28+/m0/s1

AuxInfo 1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,28,27,29,5,30,31,6,7,8,38,32,39,33,37,34,35,36,40,41,43,44,42,45/E:(35,36)(39,40)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;s1;s2;;;;s3;s4;s5;s7;s8w12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;;;s26s28;s27s29;d5;d6;d7;d8;;s6;s26;s30;;s7s27;s8s31;s28;s29;d36s40s43s44;s1;s1;s2;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;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;s31;s38;s39;/rC:;1,0,0;7.1603,-10.3301,0;8.0263,-9.8301,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;14.9545,-13.8301,0;6.2942,-9.8301,0;8.8923,-10.3301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;14.0885,-13.3301,0;5.4282,-9.3301,0;9.7583,-10.8301,0;1.9641,-7.3301,0;13.2224,-12.8301,0;4.5622,-8.8301,0;10.6244,-11.3301,0;2.8301,-7.8301,0;12.3564,-12.3301,0;3.6961,-8.3301,0;11.4904,-11.8301,0;-7.5622,-.8301,0;-.634,-4.8301,0;-5.8301,-1.8301,0;-2.366,-3.8301,0;-6.6962,-1.3301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-3.5981,-1.9641,0;2.5,.866,0;-8.4282,-.3301,0;-7.1962,-2.1962,0;-4.5981,-3.6962,0;.232,-5.3301,0;-1,-3.4641,0;-4.9641,-2.3301,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;7.1603,-10.8301,0;8.0263,-9.3301,0;14.7045,-14.2631,0;15.2045,-13.3971,0;15.3875,-14.0801,0;6.5442,-9.3971,0;6.0442,-10.2631,0;8.6423,-10.7631,0;9.1423,-9.8971,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;14.3385,-12.8971,0;13.8385,-13.7631,0;5.6782,-8.8971,0;5.1782,-9.7631,0;9.5083,-11.2631,0;10.0083,-10.3971,0;1.7141,-7.7631,0;2.2141,-6.8971,0;13.4724,-12.3971,0;12.9724,-13.2631,0;4.8122,-8.3971,0;4.3122,-9.2631,0;10.3744,-11.7631,0;10.8744,-10.8971,0;2.5801,-8.2631,0;3.0801,-7.3971,0;12.6064,-11.8971,0;12.1064,-12.7631,0;3.9461,-7.8971,0;3.4461,-8.7631,0;11.2404,-12.2631,0;11.7404,-11.3971,0;-7.3122,-.3971,0;-7.8122,-1.2631,0;-.884,-5.2631,0;-.384,-4.3971,0;-6.0801,-2.2631,0;-5.5801,-1.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-6.4462,-.8971,0;-1.75,-4.7631,0;-8.4282,.1699,0;-7.6962,-2.1962,0;

Duplicates ChEBI184684_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t1.sdf

Formula	C₃₁H₅₁O₁₃P
MW	662.71
InChIKey	SNCLRWOTVKAUQA-WFELOSFQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.23
logP	4.9558
PSA	213
MR	169.044
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-735.12213
PM7_Total_Energy_ev	-8517.92666
PM7_Electronic_Energy_ev	-91775.70361
PM7_Dipole_Debye	15.09619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.561
PM7_LUMO_Energy_ev	3.17
PM7_COSMO_Area_square_ang	636.07
PM7_COSMO_Volue_cubic_ang	855.11
PM7_Electron_Affinity_ev	-3.17
PM7_Ionization_Energy_ev	3.561
PM7_Energy_Gap_ev	6.731
PM7_Global_Hardness_ev	3.3655
PM7_Global_Softness_ev	0.2971326697370376
PM7_Chemical_Potential_ev	-0.1955
PM7_Electronigativity_ev	0.1955
PM7_Back_Donation_Energy_ev	-0.841375
PM7_Electrophilicity_ev	0.005678242460258506
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(CO)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,19,21,27-28,32,34H,2-8,11-18,20,22-25H2,1H3,(H,35,36)(H,39,40)/p-2/fC31H51O13P/q-2
InChI_3D	1S/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,19,21,27-28,32,34H,2-8,11-18,20,22-25H2,1H3,(H,35,36)(H,39,40)/b10-9-,21-19+/t27-,28+/m0/s1
AuxInfo	1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,28,27,29,5,30,31,6,7,8,38,32,39,33,37,34,35,36,40,41,43,44,42,45/E:(35,36)(39,40)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;s1;s2;;;;s3;s4;s5;s7;s8w12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;;;s26s28;s27s29;d5;d6;d7;d8;;s6;s26;s30;;s7s27;s8s31;s28;s29;d36s40s43s44;s1;s1;s2;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;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;s31;s38;s39;/rC:;1,0,0;7.1603,-10.3301,0;8.0263,-9.8301,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;14.9545,-13.8301,0;6.2942,-9.8301,0;8.8923,-10.3301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;14.0885,-13.3301,0;5.4282,-9.3301,0;9.7583,-10.8301,0;1.9641,-7.3301,0;13.2224,-12.8301,0;4.5622,-8.8301,0;10.6244,-11.3301,0;2.8301,-7.8301,0;12.3564,-12.3301,0;3.6961,-8.3301,0;11.4904,-11.8301,0;-7.5622,-.8301,0;-.634,-4.8301,0;-5.8301,-1.8301,0;-2.366,-3.8301,0;-6.6962,-1.3301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-3.5981,-1.9641,0;2.5,.866,0;-8.4282,-.3301,0;-7.1962,-2.1962,0;-4.5981,-3.6962,0;.232,-5.3301,0;-1,-3.4641,0;-4.9641,-2.3301,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;7.1603,-10.8301,0;8.0263,-9.3301,0;14.7045,-14.2631,0;15.2045,-13.3971,0;15.3875,-14.0801,0;6.5442,-9.3971,0;6.0442,-10.2631,0;8.6423,-10.7631,0;9.1423,-9.8971,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;14.3385,-12.8971,0;13.8385,-13.7631,0;5.6782,-8.8971,0;5.1782,-9.7631,0;9.5083,-11.2631,0;10.0083,-10.3971,0;1.7141,-7.7631,0;2.2141,-6.8971,0;13.4724,-12.3971,0;12.9724,-13.2631,0;4.8122,-8.3971,0;4.3122,-9.2631,0;10.3744,-11.7631,0;10.8744,-10.8971,0;2.5801,-8.2631,0;3.0801,-7.3971,0;12.6064,-11.8971,0;12.1064,-12.7631,0;3.9461,-7.8971,0;3.4461,-8.7631,0;11.2404,-12.2631,0;11.7404,-11.3971,0;-7.3122,-.3971,0;-7.8122,-1.2631,0;-.884,-5.2631,0;-.384,-4.3971,0;-6.0801,-2.2631,0;-5.5801,-1.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-6.4462,-.8971,0;-1.75,-4.7631,0;-8.4282,.1699,0;-7.6962,-2.1962,0;
Duplicates	ChEBI184684_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t1.sdf