CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180740_s0_p7 (96523)

Formula C₄₀H₆₉NO₁₀P

MW 754.96

InChIKey YZOOMSNXEBTBOC-RRHAKMOLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 123

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 40

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 6.93

logP 9.1169

PSA 183.11

MR 212.8

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -604.02336

PM7_Total_Energy_ev -9165.89442

PM7_Electronic_Energy_ev -110068.42242

PM7_Dipole_Debye 39.65152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.149

PM7_LUMO_Energy_ev 2.17

PM7_COSMO_Area_square_ang 743.75

PM7_COSMO_Volue_cubic_ang 1027.96

PM7_Electron_Affinity_ev -2.17

PM7_Ionization_Energy_ev 6.149

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -1.9895

PM7_Electronigativity_ev 1.9895

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 0.4757915915374444

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hexadecanoyloxy-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)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=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/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H69NO10P/h41H/q-1

InChI_3D 1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,18-17-,23-21-/t36-,37+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,35,2,4,34,16,6,32,8,30,18,28,22,26,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s41;/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;-6.5,4.3301,0;-5.2679,6.9282,0;-10.866,11.6244,0;-2,-3.4641,0;7.7224,14.4282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,.866,0;-6,3.4641,0;-4.4019,7.4282,0;6.8564,13.9282,0;-5,1.7321,0;-5.5,2.5981,0;-3.5359,7.9282,0;5.9904,13.4282,0;-2.6699,8.4282,0;5.1244,12.9282,0;-1.8038,8.9282,0;4.2583,12.4282,0;-.9378,9.4282,0;3.3923,11.9282,0;-.0718,9.9282,0;2.5263,11.4282,0;.7942,10.4282,0;1.6603,10.9282,0;-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;-11.732,12.1244,0;-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,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.9724,13.9952,0;7.4724,14.8612,0;8.1554,14.6782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,1.116,0;-4.933,.616,0;-6.433,3.2141,0;-5.567,3.7141,0;-4.1519,6.9952,0;-4.6519,7.8612,0;6.6064,14.3612,0;7.1064,13.4952,0;-4.567,1.9821,0;-5.433,1.4821,0;-5.933,2.3481,0;-5.067,2.8481,0;-3.2859,7.4952,0;-3.7859,8.3612,0;5.7404,13.8612,0;6.2404,12.9952,0;-2.4199,7.9952,0;-2.9199,8.8612,0;4.8744,13.3612,0;5.3744,12.4952,0;-1.5538,8.4952,0;-2.0538,9.3612,0;4.0083,12.8612,0;4.5083,11.9952,0;-.6878,8.9952,0;-1.1878,9.8612,0;3.1423,12.3612,0;3.6423,11.4952,0;.1782,9.4952,0;-.3218,10.3612,0;2.2763,11.8612,0;2.7763,10.9952,0;1.0442,9.9952,0;.5442,10.8612,0;1.4103,11.3612,0;1.9103,10.4952,0;-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 ChEBI180740_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p7.sdf

Formula	C₄₀H₆₉NO₁₀P
MW	754.96
InChIKey	YZOOMSNXEBTBOC-RRHAKMOLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	123
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	40
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	6.93
logP	9.1169
PSA	183.11
MR	212.8
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-604.02336
PM7_Total_Energy_ev	-9165.89442
PM7_Electronic_Energy_ev	-110068.42242
PM7_Dipole_Debye	39.65152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.149
PM7_LUMO_Energy_ev	2.17
PM7_COSMO_Area_square_ang	743.75
PM7_COSMO_Volue_cubic_ang	1027.96
PM7_Electron_Affinity_ev	-2.17
PM7_Ionization_Energy_ev	6.149
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-1.9895
PM7_Electronigativity_ev	1.9895
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	0.4757915915374444
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hexadecanoyloxy-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)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=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/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H69NO10P/h41H/q-1
InChI_3D	1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,18-17-,23-21-/t36-,37+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,35,2,4,34,16,6,32,8,30,18,28,22,26,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s41;/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;-6.5,4.3301,0;-5.2679,6.9282,0;-10.866,11.6244,0;-2,-3.4641,0;7.7224,14.4282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,.866,0;-6,3.4641,0;-4.4019,7.4282,0;6.8564,13.9282,0;-5,1.7321,0;-5.5,2.5981,0;-3.5359,7.9282,0;5.9904,13.4282,0;-2.6699,8.4282,0;5.1244,12.9282,0;-1.8038,8.9282,0;4.2583,12.4282,0;-.9378,9.4282,0;3.3923,11.9282,0;-.0718,9.9282,0;2.5263,11.4282,0;.7942,10.4282,0;1.6603,10.9282,0;-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;-11.732,12.1244,0;-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,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.9724,13.9952,0;7.4724,14.8612,0;8.1554,14.6782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,1.116,0;-4.933,.616,0;-6.433,3.2141,0;-5.567,3.7141,0;-4.1519,6.9952,0;-4.6519,7.8612,0;6.6064,14.3612,0;7.1064,13.4952,0;-4.567,1.9821,0;-5.433,1.4821,0;-5.933,2.3481,0;-5.067,2.8481,0;-3.2859,7.4952,0;-3.7859,8.3612,0;5.7404,13.8612,0;6.2404,12.9952,0;-2.4199,7.9952,0;-2.9199,8.8612,0;4.8744,13.3612,0;5.3744,12.4952,0;-1.5538,8.4952,0;-2.0538,9.3612,0;4.0083,12.8612,0;4.5083,11.9952,0;-.6878,8.9952,0;-1.1878,9.8612,0;3.1423,12.3612,0;3.6423,11.4952,0;.1782,9.4952,0;-.3218,10.3612,0;2.2763,11.8612,0;2.7763,10.9952,0;1.0442,9.9952,0;.5442,10.8612,0;1.4103,11.3612,0;1.9103,10.4952,0;-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	ChEBI180740_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p7.sdf