CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189896_s0_p7 (104010)

Formula C₄₂H₇₁NO₁₀P

MW 781

InChIKey RYWDCVLEZCOWPY-VNUQQAGKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 41

Unbranched_Chain 17

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 6.86

logP 9.6731

PSA 183.11

MR 221.94

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.47165

PM7_Total_Energy_ev -9438.0714

PM7_Electronic_Energy_ev -122537.84847

PM7_Dipole_Debye 25.30907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.234

PM7_LUMO_Energy_ev 2.331

PM7_COSMO_Area_square_ang 734.95

PM7_COSMO_Volue_cubic_ang 1077.47

PM7_Electron_Affinity_ev -2.331

PM7_Ionization_Energy_ev 6.234

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -1.9515

PM7_Electronigativity_ev 1.9515

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 0.44464124343257444

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-octadec-11-enoyl]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)CCCCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCC(=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/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,38-39H,3-4,6,8-10,12,15,18,20-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H71NO10P/h43H/q-1

InChI_3D 1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,38-39H,3-4,6,8-10,12,15,18,20-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b7-5-,13-11-,16-14-,19-17-,25-23-/t38-,39+/m1/s1

AuxInfo 1/1/N:14,15,19,25,7,31,5,32,17,27,3,21,1,9,16,10,2,22,4,28,18,33,6,35,8,37,20,36,26,34,29,30,23,24,39,40,38,42,41,11,12,13,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23s26;s24;s25;s27s31;s28;s30;s33;s34;s35s36;;;;s13s38;s39s40;s41;d11;d12;d13;;s13;;s11s39;s12s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;3.3923,-12.9282,0;3.3923,-11.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-10.866,-11.6244,0;-2,-3.4641,0;8.5885,-15.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;4.2583,-13.4282,0;2.5263,-11.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;7.7224,-15.4282,0;-5,-1.7321,0;5.1244,-13.9282,0;1.6603,-10.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;6.8564,-14.9282,0;5.9904,-14.4282,0;.7942,-10.4282,0;-2.6699,-8.4282,0;-.0718,-9.9282,0;-1.8038,-8.9282,0;-.9378,-9.4282,0;-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;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.9593,-13.1782,0;3.8253,-11.6782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.8385,-15.4952,0;8.3385,-16.3612,0;9.0215,-16.1782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;4.5083,-12.9952,0;4.0083,-13.8612,0;2.2763,-11.8612,0;2.7763,-10.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;7.4724,-15.8612,0;7.9724,-14.9952,0;-4.567,-1.9821,0;-5.433,-1.482,0;5.3744,-13.4952,0;4.8744,-14.3612,0;1.4103,-11.3612,0;1.9103,-10.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;6.6064,-15.3612,0;7.1064,-14.4952,0;6.2404,-13.9952,0;5.7404,-14.8612,0;.5442,-10.8612,0;1.0442,-9.9952,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;-.3218,-10.3612,0;.1782,-9.4952,0;-1.5538,-8.4952,0;-2.0538,-9.3612,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-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 ChEBI189896_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p7.sdf

Formula	C₄₂H₇₁NO₁₀P
MW	781
InChIKey	RYWDCVLEZCOWPY-VNUQQAGKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	41
Unbranched_Chain	17
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	6.86
logP	9.6731
PSA	183.11
MR	221.94
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.47165
PM7_Total_Energy_ev	-9438.0714
PM7_Electronic_Energy_ev	-122537.84847
PM7_Dipole_Debye	25.30907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.234
PM7_LUMO_Energy_ev	2.331
PM7_COSMO_Area_square_ang	734.95
PM7_COSMO_Volue_cubic_ang	1077.47
PM7_Electron_Affinity_ev	-2.331
PM7_Ionization_Energy_ev	6.234
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-1.9515
PM7_Electronigativity_ev	1.9515
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	0.44464124343257444
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-octadec-11-enoyl]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)CCCCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=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/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,38-39H,3-4,6,8-10,12,15,18,20-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H71NO10P/h43H/q-1
InChI_3D	1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,38-39H,3-4,6,8-10,12,15,18,20-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b7-5-,13-11-,16-14-,19-17-,25-23-/t38-,39+/m1/s1
AuxInfo	1/1/N:14,15,19,25,7,31,5,32,17,27,3,21,1,9,16,10,2,22,4,28,18,33,6,35,8,37,20,36,26,34,29,30,23,24,39,40,38,42,41,11,12,13,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23s26;s24;s25;s27s31;s28;s30;s33;s34;s35s36;;;;s13s38;s39s40;s41;d11;d12;d13;;s13;;s11s39;s12s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;3.3923,-12.9282,0;3.3923,-11.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-10.866,-11.6244,0;-2,-3.4641,0;8.5885,-15.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;4.2583,-13.4282,0;2.5263,-11.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;7.7224,-15.4282,0;-5,-1.7321,0;5.1244,-13.9282,0;1.6603,-10.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;6.8564,-14.9282,0;5.9904,-14.4282,0;.7942,-10.4282,0;-2.6699,-8.4282,0;-.0718,-9.9282,0;-1.8038,-8.9282,0;-.9378,-9.4282,0;-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;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.9593,-13.1782,0;3.8253,-11.6782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.8385,-15.4952,0;8.3385,-16.3612,0;9.0215,-16.1782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;4.5083,-12.9952,0;4.0083,-13.8612,0;2.2763,-11.8612,0;2.7763,-10.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;7.4724,-15.8612,0;7.9724,-14.9952,0;-4.567,-1.9821,0;-5.433,-1.482,0;5.3744,-13.4952,0;4.8744,-14.3612,0;1.4103,-11.3612,0;1.9103,-10.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;6.6064,-15.3612,0;7.1064,-14.4952,0;6.2404,-13.9952,0;5.7404,-14.8612,0;.5442,-10.8612,0;1.0442,-9.9952,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;-.3218,-10.3612,0;.1782,-9.4952,0;-1.5538,-8.4952,0;-2.0538,-9.3612,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-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	ChEBI189896_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p7.sdf