CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187591_s0_p7 (102002)

Formula C₄₄H₇₁NO₁₀P

MW 805.02

InChIKey SJECYIXDOHXWGK-XISIIIAFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 129

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 41

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 6.54

logP 10.0053

PSA 183.11

MR 230.606

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.78726

PM7_Total_Energy_ev -9682.68515

PM7_Electronic_Energy_ev -127605.1076

PM7_Dipole_Debye 18.63249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.386

PM7_LUMO_Energy_ev 2.072

PM7_COSMO_Area_square_ang 712.08

PM7_COSMO_Volue_cubic_ang 1110.1

PM7_Electron_Affinity_ev -2.072

PM7_Ionization_Energy_ev 6.386

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -2.157

PM7_Electronigativity_ev 2.157

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 0.5500885552139986

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H71NO10P/h45H/q-1

InChI_3D 1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t40-,41+/m1/s1

AuxInfo 1/1/N:19,18,31,25,37,11,33,7,27,21,13,3,9,1,23,20,5,2,6,24,4,10,22,14,8,28,12,34,26,38,32,39,35,36,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s18;s12;s13;s14;s15;s16;s19;s26;s27;s28;s29s32;s30;s31s33;s34;s36s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;2.5263,-13.4282,0;2.5263,-12.4282,0;.5,-2.5981,0;-3,0,0;4.2583,-14.4282,0;.7942,-11.4282,0;0,-3.4641,0;-4,0,0;5.1244,-13.9282,0;.7942,-10.4282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-10.866,-11.6244,0;-2,-3.4641,0;9.4545,-16.4282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;3.3923,-13.9282,0;1.6603,-11.9282,0;-1,-3.4641,0;-4.5,-.866,0;5.9904,-14.4282,0;-.0718,-9.9282,0;-6,-3.4641,0;-4.4019,-7.4282,0;8.5885,-15.9282,0;-5,-1.7321,0;6.8564,-14.9282,0;-.9378,-9.4282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;7.7224,-15.4282,0;-1.8038,-8.9282,0;-2.6699,-8.4282,0;-9.5,-11.2583,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-10,-12.1244,0;-7,-6.9282,0;-10.5,-12.9904,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-10.866,-10.6244,0;-7.634,-10.0263,0;-11.7321,-12.1244,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-9,-10.3923,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;2.0933,-13.6782,0;2.9593,-12.1782,0;1,-2.5981,0;-2.75,-.433,0;4.2583,-14.9282,0;.3612,-11.6782,0;.25,-3.8971,0;-4.25,.433,0;5.1244,-13.4282,0;1.2272,-10.1782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.2045,-16.8612,0;9.7045,-15.9952,0;9.8875,-16.6782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;3.1423,-14.3612,0;3.6423,-13.4952,0;1.4103,-12.3612,0;1.9103,-11.4952,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;5.7404,-14.8612,0;6.2404,-13.9952,0;-.3218,-10.3612,0;.1782,-9.4952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;8.8385,-15.4952,0;8.3385,-16.3612,0;-4.567,-1.9821,0;-5.433,-1.482,0;6.6064,-15.3612,0;7.1064,-14.4952,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;7.9724,-14.9952,0;7.4724,-15.8612,0;-2.0538,-9.3612,0;-1.5538,-8.4952,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;-9.933,-11.0083,0;-9.067,-11.5083,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-9.567,-12.3744,0;-7.433,-6.6782,0;-10.067,-13.2404,0;-10.933,-12.7404,0;-10.75,-13.4234,0;

Duplicates ChEBI187591_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p7.sdf

Formula	C₄₄H₇₁NO₁₀P
MW	805.02
InChIKey	SJECYIXDOHXWGK-XISIIIAFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	129
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	41
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	6.54
logP	10.0053
PSA	183.11
MR	230.606
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.78726
PM7_Total_Energy_ev	-9682.68515
PM7_Electronic_Energy_ev	-127605.1076
PM7_Dipole_Debye	18.63249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.386
PM7_LUMO_Energy_ev	2.072
PM7_COSMO_Area_square_ang	712.08
PM7_COSMO_Volue_cubic_ang	1110.1
PM7_Electron_Affinity_ev	-2.072
PM7_Ionization_Energy_ev	6.386
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-2.157
PM7_Electronigativity_ev	2.157
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	0.5500885552139986
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H71NO10P/h45H/q-1
InChI_3D	1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t40-,41+/m1/s1
AuxInfo	1/1/N:19,18,31,25,37,11,33,7,27,21,13,3,9,1,23,20,5,2,6,24,4,10,22,14,8,28,12,34,26,38,32,39,35,36,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s18;s12;s13;s14;s15;s16;s19;s26;s27;s28;s29s32;s30;s31s33;s34;s36s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;2.5263,-13.4282,0;2.5263,-12.4282,0;.5,-2.5981,0;-3,0,0;4.2583,-14.4282,0;.7942,-11.4282,0;0,-3.4641,0;-4,0,0;5.1244,-13.9282,0;.7942,-10.4282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-10.866,-11.6244,0;-2,-3.4641,0;9.4545,-16.4282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;3.3923,-13.9282,0;1.6603,-11.9282,0;-1,-3.4641,0;-4.5,-.866,0;5.9904,-14.4282,0;-.0718,-9.9282,0;-6,-3.4641,0;-4.4019,-7.4282,0;8.5885,-15.9282,0;-5,-1.7321,0;6.8564,-14.9282,0;-.9378,-9.4282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;7.7224,-15.4282,0;-1.8038,-8.9282,0;-2.6699,-8.4282,0;-9.5,-11.2583,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-10,-12.1244,0;-7,-6.9282,0;-10.5,-12.9904,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-10.866,-10.6244,0;-7.634,-10.0263,0;-11.7321,-12.1244,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-9,-10.3923,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;2.0933,-13.6782,0;2.9593,-12.1782,0;1,-2.5981,0;-2.75,-.433,0;4.2583,-14.9282,0;.3612,-11.6782,0;.25,-3.8971,0;-4.25,.433,0;5.1244,-13.4282,0;1.2272,-10.1782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.2045,-16.8612,0;9.7045,-15.9952,0;9.8875,-16.6782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;3.1423,-14.3612,0;3.6423,-13.4952,0;1.4103,-12.3612,0;1.9103,-11.4952,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;5.7404,-14.8612,0;6.2404,-13.9952,0;-.3218,-10.3612,0;.1782,-9.4952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;8.8385,-15.4952,0;8.3385,-16.3612,0;-4.567,-1.9821,0;-5.433,-1.482,0;6.6064,-15.3612,0;7.1064,-14.4952,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;7.9724,-14.9952,0;7.4724,-15.8612,0;-2.0538,-9.3612,0;-1.5538,-8.4952,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;-9.933,-11.0083,0;-9.067,-11.5083,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-9.567,-12.3744,0;-7.433,-6.6782,0;-10.067,-13.2404,0;-10.933,-12.7404,0;-10.75,-13.4234,0;
Duplicates	ChEBI187591_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p7.sdf