CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188097_s0_p7 (102461)

Formula C₄₅H₇₉NO₁₀P

MW 825.09

InChIKey SUELXNBFBJDTLR-BAUPNNEWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 138

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 45

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 9.4

logP 11.0674

PSA 183.11

MR 236.835

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -634.88783

PM7_Total_Energy_ev -9915.78625

PM7_Electronic_Energy_ev -127942.21708

PM7_Dipole_Debye 31.57858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.255

PM7_LUMO_Energy_ev 2.705

PM7_COSMO_Area_square_ang 804.17

PM7_COSMO_Volue_cubic_ang 1133.26

PM7_Electron_Affinity_ev -2.705

PM7_Ionization_Energy_ev 6.255

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -1.775

PM7_Electronigativity_ev 1.775

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 0.3516322544642857

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-nonadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41-42H,3-10,12,14-16,18,20-22,24,26-28,30,32-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H79NO10P/h46H/q-1

InChI_3D 1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41-42H,3-10,12,14-16,18,20-22,24,26-28,30,32-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-,25-23-,31-29-/t41-,42+/m1/s1

AuxInfo 1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,40,14,38,1,36,3,34,15,32,5,30,7,28,17,25,23,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s20;s18;s19;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-9.366,-3.366,0;-7,-1.7321,0;-9.5,5.134,0;7,3.4641,0;-9.366,-21.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.366,-4.366,0;-6,-1.7321,0;6,3.4641,0;-9.366,-20.366,0;-5,-1.7321,0;4,3.4641,0;-9.366,-5.366,0;5,3.4641,0;-9.366,-19.366,0;-9.366,-6.366,0;-9.366,-18.366,0;-9.366,-7.366,0;-9.366,-17.366,0;-9.366,-8.366,0;-9.366,-16.366,0;-9.366,-9.366,0;-9.366,-15.366,0;-9.366,-10.366,0;-9.366,-14.366,0;-9.366,-11.366,0;-9.366,-13.366,0;-9.366,-12.366,0;-8.5,4.134,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,5.134,0;-8.5,-.866,0;-8.5,6.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-10,4.2679,0;-7.5,2.134,0;-10,6,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-8.5,3.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9.866,-21.366,0;-8.866,-21.366,0;-9.366,-21.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-8.866,-20.366,0;-9.866,-20.366,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-8.866,-19.366,0;-9.866,-19.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.866,-18.366,0;-9.866,-18.366,0;-9.866,-7.366,0;-8.866,-7.366,0;-8.866,-17.366,0;-9.866,-17.366,0;-9.866,-8.366,0;-8.866,-8.366,0;-8.866,-16.366,0;-9.866,-16.366,0;-9.866,-9.366,0;-8.866,-9.366,0;-8.866,-15.366,0;-9.866,-15.366,0;-9.866,-10.366,0;-8.866,-10.366,0;-8.866,-14.366,0;-9.866,-14.366,0;-9.866,-11.366,0;-8.866,-11.366,0;-8.866,-13.366,0;-9.866,-13.366,0;-9.866,-12.366,0;-8.866,-12.366,0;-9,4.134,0;-8,4.134,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-8,5.134,0;-9,-.866,0;-8,6.134,0;-9,6.134,0;-8.5,6.634,0;

Duplicates ChEBI188097_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p7.sdf

Formula	C₄₅H₇₉NO₁₀P
MW	825.09
InChIKey	SUELXNBFBJDTLR-BAUPNNEWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	138
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	45
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	9.4
logP	11.0674
PSA	183.11
MR	236.835
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-634.88783
PM7_Total_Energy_ev	-9915.78625
PM7_Electronic_Energy_ev	-127942.21708
PM7_Dipole_Debye	31.57858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.255
PM7_LUMO_Energy_ev	2.705
PM7_COSMO_Area_square_ang	804.17
PM7_COSMO_Volue_cubic_ang	1133.26
PM7_Electron_Affinity_ev	-2.705
PM7_Ionization_Energy_ev	6.255
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-1.775
PM7_Electronigativity_ev	1.775
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	0.3516322544642857
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-nonadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41-42H,3-10,12,14-16,18,20-22,24,26-28,30,32-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H79NO10P/h46H/q-1
InChI_3D	1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41-42H,3-10,12,14-16,18,20-22,24,26-28,30,32-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-,25-23-,31-29-/t41-,42+/m1/s1
AuxInfo	1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,40,14,38,1,36,3,34,15,32,5,30,7,28,17,25,23,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s20;s18;s19;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-9.366,-3.366,0;-7,-1.7321,0;-9.5,5.134,0;7,3.4641,0;-9.366,-21.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.366,-4.366,0;-6,-1.7321,0;6,3.4641,0;-9.366,-20.366,0;-5,-1.7321,0;4,3.4641,0;-9.366,-5.366,0;5,3.4641,0;-9.366,-19.366,0;-9.366,-6.366,0;-9.366,-18.366,0;-9.366,-7.366,0;-9.366,-17.366,0;-9.366,-8.366,0;-9.366,-16.366,0;-9.366,-9.366,0;-9.366,-15.366,0;-9.366,-10.366,0;-9.366,-14.366,0;-9.366,-11.366,0;-9.366,-13.366,0;-9.366,-12.366,0;-8.5,4.134,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,5.134,0;-8.5,-.866,0;-8.5,6.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-10,4.2679,0;-7.5,2.134,0;-10,6,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-8.5,3.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9.866,-21.366,0;-8.866,-21.366,0;-9.366,-21.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-8.866,-20.366,0;-9.866,-20.366,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-8.866,-19.366,0;-9.866,-19.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.866,-18.366,0;-9.866,-18.366,0;-9.866,-7.366,0;-8.866,-7.366,0;-8.866,-17.366,0;-9.866,-17.366,0;-9.866,-8.366,0;-8.866,-8.366,0;-8.866,-16.366,0;-9.866,-16.366,0;-9.866,-9.366,0;-8.866,-9.366,0;-8.866,-15.366,0;-9.866,-15.366,0;-9.866,-10.366,0;-8.866,-10.366,0;-8.866,-14.366,0;-9.866,-14.366,0;-9.866,-11.366,0;-8.866,-11.366,0;-8.866,-13.366,0;-9.866,-13.366,0;-9.866,-12.366,0;-8.866,-12.366,0;-9,4.134,0;-8,4.134,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-8,5.134,0;-9,-.866,0;-8,6.134,0;-9,6.134,0;-8.5,6.634,0;
Duplicates	ChEBI188097_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p7.sdf