CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34122_s0 (10689)

Formula C₃₂H₅₈NO₁₀P

MW 647.78

InChIKey VZSPQCMFLSGTPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.32

logP 6.257

PSA 152.31

MR 172.804

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.59019

PM7_Total_Energy_ev -8030.99558

PM7_Electronic_Energy_ev -92517.48709

PM7_Dipole_Debye 17.76918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 601.09

PM7_COSMO_Volue_cubic_ang 870.34

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 6.22

PM7_Global_Hardness_ev 3.11

PM7_Global_Softness_ev 0.3215434083601286

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.7775

PM7_Electrophilicity_ev 3.915470257234727

OPENEYE_Name [(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OCC[N+](C)(C)C)O

InChI 1/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3

InChI_3D 1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/p+1/b21-19+/t30-/m1/s1

AuxInfo 1/0/N:7,8,9,10,14,17,19,21,23,25,27,26,24,22,20,18,16,15,1,11,2,12,13,28,3,29,30,31,4,32,5,6,33,35,36,37,38,34,39,40,42,43,41,44/E:(2,3,4)(38,39)/CRV:33+1,38-1/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;s4;s5;s6;s7;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s8s9s10s28;;d3;d4;d5;d6;;s5s30;s6s32;s29;s31;s34d39s42s43;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s31;s32;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;9.7224,-14.6961,0;-11.9282,-1.1962,0;-11.5622,-2.5622,0;-10.5622,-.8301,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6962,0;5.3923,-12.1961,0;1.9282,-10.1962,0;4.5263,-11.6961,0;2.7942,-10.6962,0;3.6603,-11.1961,0;-10.1962,-2.1962,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-7.0981,-2.8301,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.7321,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1554,-14.9461,0;-12.1782,-1.6292,0;-11.6782,-.7631,0;-12.3612,-.9462,0;-11.9952,-2.3122,0;-11.1292,-2.8122,0;-11.8122,-2.9952,0;-10.1292,-1.0801,0;-10.9952,-.5801,0;-10.3122,-.3971,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-9.9462,-1.7631,0;-10.4462,-2.6292,0;-9.5801,-3.1292,0;-9.0801,-2.2631,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-5.25,-5.6292,0;

Duplicates ChEBI34122_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34122_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34122_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34122_s0.sdf

Formula	C₃₂H₅₈NO₁₀P
MW	647.78
InChIKey	VZSPQCMFLSGTPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.32
logP	6.257
PSA	152.31
MR	172.804
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.59019
PM7_Total_Energy_ev	-8030.99558
PM7_Electronic_Energy_ev	-92517.48709
PM7_Dipole_Debye	17.76918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	601.09
PM7_COSMO_Volue_cubic_ang	870.34
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	6.22
PM7_Global_Hardness_ev	3.11
PM7_Global_Softness_ev	0.3215434083601286
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.7775
PM7_Electrophilicity_ev	3.915470257234727
OPENEYE_Name	[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3
InChI_3D	1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/p+1/b21-19+/t30-/m1/s1
AuxInfo	1/0/N:7,8,9,10,14,17,19,21,23,25,27,26,24,22,20,18,16,15,1,11,2,12,13,28,3,29,30,31,4,32,5,6,33,35,36,37,38,34,39,40,42,43,41,44/E:(2,3,4)(38,39)/CRV:33+1,38-1/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;s4;s5;s6;s7;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s8s9s10s28;;d3;d4;d5;d6;;s5s30;s6s32;s29;s31;s34d39s42s43;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s31;s32;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;9.7224,-14.6961,0;-11.9282,-1.1962,0;-11.5622,-2.5622,0;-10.5622,-.8301,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6962,0;5.3923,-12.1961,0;1.9282,-10.1962,0;4.5263,-11.6961,0;2.7942,-10.6962,0;3.6603,-11.1961,0;-10.1962,-2.1962,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-7.0981,-2.8301,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.7321,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1554,-14.9461,0;-12.1782,-1.6292,0;-11.6782,-.7631,0;-12.3612,-.9462,0;-11.9952,-2.3122,0;-11.1292,-2.8122,0;-11.8122,-2.9952,0;-10.1292,-1.0801,0;-10.9952,-.5801,0;-10.3122,-.3971,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-9.9462,-1.7631,0;-10.4462,-2.6292,0;-9.5801,-3.1292,0;-9.0801,-2.2631,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-5.25,-5.6292,0;
Duplicates	ChEBI34122_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34122_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34122_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34122_s0.sdf