CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187317_s0_p7 (101748)

Formula C₄₂H₆₇NO₁₀P

MW 776.97

InChIKey YXCSDRIKCDJNEX-NFNOIUDGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 123

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 39

Unbranched_Chain 21

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 5.55

logP 9.2251

PSA 183.11

MR 220.992

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.01967

PM7_Total_Energy_ev -9382.715

PM7_Electronic_Energy_ev -118911.19168

PM7_Dipole_Debye 26.21252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.289

PM7_LUMO_Energy_ev 2.262

PM7_COSMO_Area_square_ang 714.02

PM7_COSMO_Volue_cubic_ang 1097.49

PM7_Electron_Affinity_ev -2.262

PM7_Ionization_Energy_ev 6.289

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -2.0135

PM7_Electronigativity_ev 2.0135

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 0.4741179101859432

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H67NO10P/h43H/q-1

InChI_3D 1S/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t38-,39+/m1/s1

AuxInfo 1/1/N:18,19,25,31,11,32,9,27,23,13,7,14,5,28,21,3,1,20,2,4,22,6,33,8,35,24,37,10,36,12,34,26,29,30,39,40,38,42,41,15,16,17,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s16s26;s19;s27s31;s28;s29;s33;s34;s35s36;;;;s17s38;s39s40;s41;d15;d16;d17;;s17;;s15s39;s16s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s43;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,14.4641,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;9,18.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9,15.4641,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,17.4641,0;9,16.4641,0;9.866,11.9641,0;9.866,7.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;8.567,14.2141,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,18.4641,0;8.5,18.4641,0;9,18.9641,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,15.4641,0;8.5,15.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,17.4641,0;9.5,17.4641,0;9.5,16.4641,0;8.5,16.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;

Duplicates ChEBI187317_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p7.sdf

Formula	C₄₂H₆₇NO₁₀P
MW	776.97
InChIKey	YXCSDRIKCDJNEX-NFNOIUDGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	123
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	39
Unbranched_Chain	21
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	5.55
logP	9.2251
PSA	183.11
MR	220.992
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.01967
PM7_Total_Energy_ev	-9382.715
PM7_Electronic_Energy_ev	-118911.19168
PM7_Dipole_Debye	26.21252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.289
PM7_LUMO_Energy_ev	2.262
PM7_COSMO_Area_square_ang	714.02
PM7_COSMO_Volue_cubic_ang	1097.49
PM7_Electron_Affinity_ev	-2.262
PM7_Ionization_Energy_ev	6.289
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-2.0135
PM7_Electronigativity_ev	2.0135
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	0.4741179101859432
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H67NO10P/h43H/q-1
InChI_3D	1S/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t38-,39+/m1/s1
AuxInfo	1/1/N:18,19,25,31,11,32,9,27,23,13,7,14,5,28,21,3,1,20,2,4,22,6,33,8,35,24,37,10,36,12,34,26,29,30,39,40,38,42,41,15,16,17,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s16s26;s19;s27s31;s28;s29;s33;s34;s35s36;;;;s17s38;s39s40;s41;d15;d16;d17;;s17;;s15s39;s16s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s43;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,14.4641,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;9,18.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9,15.4641,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,17.4641,0;9,16.4641,0;9.866,11.9641,0;9.866,7.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;8.567,14.2141,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,18.4641,0;8.5,18.4641,0;9,18.9641,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,15.4641,0;8.5,15.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,17.4641,0;9.5,17.4641,0;9.5,16.4641,0;8.5,16.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;
Duplicates	ChEBI187317_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p7.sdf