CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184190_s0 (98917)

Formula C₃₃H₆₀NO₁₀P

MW 661.81

InChIKey VIHIBPOYYZRFIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.73

logP 6.2149

PSA 155.47

MR 178.099

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.59075

PM7_Total_Energy_ev -8180.82137

PM7_Electronic_Energy_ev -92569.45971

PM7_Dipole_Debye 15.04843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 657.72

PM7_COSMO_Volue_cubic_ang 878.64

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 2.729838271604938

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

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

InChI 1/C33H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32(37)41-28-31(44-33(38)24-23-30(36)21-20-26-35)29-43-45(39,40)42-27-25-34(2,3)4/h12-13,20-21,26,30-31,36H,5-11,14-19,22-25,27-29H2,1-4H3

InChI_3D 1S/C33H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32(37)41-28-31(44-33(38)24-23-30(36)21-20-26-35)29-43-45(39,40)42-27-25-34(2,3)4/h12-13,20-21,26,30-31,36H,5-11,14-19,22-25,27-29H2,1-4H3/p+1/b13-12-,21-20+/t30-,31+/m0/s1

AuxInfo 1/0/N:8,9,10,11,16,21,25,27,23,18,13,4,3,12,17,22,26,24,19,1,2,14,20,15,28,5,29,30,31,32,33,6,7,34,36,40,37,38,35,39,41,43,44,42,45/E:(2,3,4)(39,40)/CRV:34+1,39-1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;;;s3;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22s24;s23s25;;s28;;;s2s20;s30s31;s9s10s11s28;;d5;d6;d7;;s32;s6s30;s7s33;s29;s31;s35d39s43s44;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s33;s40;/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;9.9282,-1.1962,0;8.5622,-.8301,0;9.5622,-2.5622,0;-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;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;5.0981,-2.8301,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.0981,-4.5622,0;.866,-1.2321,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;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;10.1782,-1.6292,0;9.6782,-.7631,0;10.3612,-.9462,0;8.9952,-.5801,0;8.1292,-1.0801,0;8.3122,-.3971,0;9.1292,-2.8122,0;9.9952,-2.3122,0;9.8122,-2.9952,0;-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;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;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;1.299,-1.4821,0;

Duplicates ChEBI184190_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184190_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184190_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184190_s0.sdf

Formula	C₃₃H₆₀NO₁₀P
MW	661.81
InChIKey	VIHIBPOYYZRFIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.73
logP	6.2149
PSA	155.47
MR	178.099
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.59075
PM7_Total_Energy_ev	-8180.82137
PM7_Electronic_Energy_ev	-92569.45971
PM7_Dipole_Debye	15.04843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	657.72
PM7_COSMO_Volue_cubic_ang	878.64
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	2.729838271604938
OPENEYE_Name	[(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)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)(OCC[N+](C)(C)C)O
InChI	1/C33H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32(37)41-28-31(44-33(38)24-23-30(36)21-20-26-35)29-43-45(39,40)42-27-25-34(2,3)4/h12-13,20-21,26,30-31,36H,5-11,14-19,22-25,27-29H2,1-4H3
InChI_3D	1S/C33H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32(37)41-28-31(44-33(38)24-23-30(36)21-20-26-35)29-43-45(39,40)42-27-25-34(2,3)4/h12-13,20-21,26,30-31,36H,5-11,14-19,22-25,27-29H2,1-4H3/p+1/b13-12-,21-20+/t30-,31+/m0/s1
AuxInfo	1/0/N:8,9,10,11,16,21,25,27,23,18,13,4,3,12,17,22,26,24,19,1,2,14,20,15,28,5,29,30,31,32,33,6,7,34,36,40,37,38,35,39,41,43,44,42,45/E:(2,3,4)(39,40)/CRV:34+1,39-1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;;;s3;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22s24;s23s25;;s28;;;s2s20;s30s31;s9s10s11s28;;d5;d6;d7;;s32;s6s30;s7s33;s29;s31;s35d39s43s44;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s33;s40;/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;9.9282,-1.1962,0;8.5622,-.8301,0;9.5622,-2.5622,0;-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;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;5.0981,-2.8301,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.0981,-4.5622,0;.866,-1.2321,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;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;10.1782,-1.6292,0;9.6782,-.7631,0;10.3612,-.9462,0;8.9952,-.5801,0;8.1292,-1.0801,0;8.3122,-.3971,0;9.1292,-2.8122,0;9.9952,-2.3122,0;9.8122,-2.9952,0;-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;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;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;1.299,-1.4821,0;
Duplicates	ChEBI184190_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184190_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184190_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184190_s0.sdf