CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185578_s0_p7 (100195)

Formula C₄₀H₆₅NO₁₀P

MW 750.93

InChIKey BVUOAALNLKQQKN-KORSIVEMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 119

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.22

logP 8.6689

PSA 183.11

MR 211.852

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.63349

PM7_Total_Energy_ev -9110.5517

PM7_Electronic_Energy_ev -112516.66691

PM7_Dipole_Debye 28.68612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.201

PM7_LUMO_Energy_ev 2.129

PM7_COSMO_Area_square_ang 676.47

PM7_COSMO_Volue_cubic_ang 1052.58

PM7_Electron_Affinity_ev -2.129

PM7_Ionization_Energy_ev 6.201

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -2.036

PM7_Electronigativity_ev 2.036

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 0.4976345738295318

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H65NO10P/h41H/q-1

InChI_3D 1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,30,7,24,20,11,5,12,3,25,18,1,2,19,4,6,31,21,33,8,35,10,34,23,32,29,26,27,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s27;s24s28;s25;s26;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-8.5263,-14.1603,0;-7.6603,-14.6603,0;-.7321,-10.6603,0;-.5,-7.7942,0;6.6962,-6.5263,0;-2,6.9282,0;-11.9904,-16.1603,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-2,-5.1962,0;-9.3923,-14.6603,0;-6.7942,-14.1603,0;-1.5981,-11.1603,0;-1,-6.9282,0;-11.1244,-15.6603,0;-1.5,-6.0622,0;-10.2583,-15.1603,0;-5.9282,-13.6603,0;-2.4641,-11.6603,0;-5.0622,-13.1603,0;-3.3301,-12.1603,0;-4.1962,-12.6603,0;5.3301,-6.1603,0;.134,-9.1603,0;1.866,-8.1603,0;6.1962,-5.6603,0;1,-8.6603,0;7.0622,-5.1603,0;.134,-11.1603,0;-1,-8.6603,0;6.1962,-7.3923,0;3.0981,-6.2942,0;7.6962,-6.5263,0;4.0981,-8.0263,0;-.7321,-9.6603,0;.5,-7.7942,0;4.4641,-6.6603,0;2.7321,-7.6603,0;3.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-2,4.3301,0;-1.5,-3.4641,0;-.5,5.1962,0;-3,-4.3301,0;-8.5263,-13.6603,0;-7.6603,-15.1603,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.7404,-16.5933,0;-12.2404,-15.7272,0;-12.4234,-16.4103,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.567,-4.9462,0;-2.433,-5.4462,0;-9.1423,-15.0933,0;-9.6423,-14.2272,0;-7.0442,-13.7272,0;-6.5442,-14.5933,0;-1.3481,-11.5933,0;-1.8481,-10.7272,0;-1.433,-7.1782,0;-.567,-6.6782,0;-11.3744,-15.2272,0;-10.8744,-16.0933,0;-1.067,-5.8122,0;-1.933,-6.3122,0;-10.0083,-15.5933,0;-10.5083,-14.7272,0;-6.1782,-13.2272,0;-5.6782,-14.0933,0;-2.2141,-12.0933,0;-2.7141,-11.2272,0;-5.3122,-12.7272,0;-4.8122,-13.5933,0;-3.0801,-12.5933,0;-3.5801,-11.7272,0;-4.4462,-12.2272,0;-3.9462,-13.0933,0;5.5801,-6.5933,0;5.0801,-5.7272,0;.384,-9.5933,0;-.116,-8.7272,0;1.616,-7.7272,0;2.116,-8.5933,0;5.9462,-5.2272,0;1.25,-9.0933,0;6.8122,-4.7272,0;7.3122,-5.5933,0;7.4952,-4.9103,0;

Duplicates ChEBI185578_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p7.sdf

Formula	C₄₀H₆₅NO₁₀P
MW	750.93
InChIKey	BVUOAALNLKQQKN-KORSIVEMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	119
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.22
logP	8.6689
PSA	183.11
MR	211.852
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.63349
PM7_Total_Energy_ev	-9110.5517
PM7_Electronic_Energy_ev	-112516.66691
PM7_Dipole_Debye	28.68612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.201
PM7_LUMO_Energy_ev	2.129
PM7_COSMO_Area_square_ang	676.47
PM7_COSMO_Volue_cubic_ang	1052.58
PM7_Electron_Affinity_ev	-2.129
PM7_Ionization_Energy_ev	6.201
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-2.036
PM7_Electronigativity_ev	2.036
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	0.4976345738295318
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H65NO10P/h41H/q-1
InChI_3D	1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,30,7,24,20,11,5,12,3,25,18,1,2,19,4,6,31,21,33,8,35,10,34,23,32,29,26,27,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s27;s24s28;s25;s26;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-8.5263,-14.1603,0;-7.6603,-14.6603,0;-.7321,-10.6603,0;-.5,-7.7942,0;6.6962,-6.5263,0;-2,6.9282,0;-11.9904,-16.1603,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-2,-5.1962,0;-9.3923,-14.6603,0;-6.7942,-14.1603,0;-1.5981,-11.1603,0;-1,-6.9282,0;-11.1244,-15.6603,0;-1.5,-6.0622,0;-10.2583,-15.1603,0;-5.9282,-13.6603,0;-2.4641,-11.6603,0;-5.0622,-13.1603,0;-3.3301,-12.1603,0;-4.1962,-12.6603,0;5.3301,-6.1603,0;.134,-9.1603,0;1.866,-8.1603,0;6.1962,-5.6603,0;1,-8.6603,0;7.0622,-5.1603,0;.134,-11.1603,0;-1,-8.6603,0;6.1962,-7.3923,0;3.0981,-6.2942,0;7.6962,-6.5263,0;4.0981,-8.0263,0;-.7321,-9.6603,0;.5,-7.7942,0;4.4641,-6.6603,0;2.7321,-7.6603,0;3.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-2,4.3301,0;-1.5,-3.4641,0;-.5,5.1962,0;-3,-4.3301,0;-8.5263,-13.6603,0;-7.6603,-15.1603,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.7404,-16.5933,0;-12.2404,-15.7272,0;-12.4234,-16.4103,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.567,-4.9462,0;-2.433,-5.4462,0;-9.1423,-15.0933,0;-9.6423,-14.2272,0;-7.0442,-13.7272,0;-6.5442,-14.5933,0;-1.3481,-11.5933,0;-1.8481,-10.7272,0;-1.433,-7.1782,0;-.567,-6.6782,0;-11.3744,-15.2272,0;-10.8744,-16.0933,0;-1.067,-5.8122,0;-1.933,-6.3122,0;-10.0083,-15.5933,0;-10.5083,-14.7272,0;-6.1782,-13.2272,0;-5.6782,-14.0933,0;-2.2141,-12.0933,0;-2.7141,-11.2272,0;-5.3122,-12.7272,0;-4.8122,-13.5933,0;-3.0801,-12.5933,0;-3.5801,-11.7272,0;-4.4462,-12.2272,0;-3.9462,-13.0933,0;5.5801,-6.5933,0;5.0801,-5.7272,0;.384,-9.5933,0;-.116,-8.7272,0;1.616,-7.7272,0;2.116,-8.5933,0;5.9462,-5.2272,0;1.25,-9.0933,0;6.8122,-4.7272,0;7.3122,-5.5933,0;7.4952,-4.9103,0;
Duplicates	ChEBI185578_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p7.sdf