CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187011_s0_p7 (101473)

Formula C₄₂H₆₉NO₁₀P

MW 778.98

InChIKey JEYPLISKMHQLOJ-JCVVYHKZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 125

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 124

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 6.21

logP 9.4491

PSA 183.11

MR 221.466

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.6827

PM7_Total_Energy_ev -9410.38494

PM7_Electronic_Energy_ev -127136.38706

PM7_Dipole_Debye 21.54799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.366

PM7_LUMO_Energy_ev 2.419

PM7_COSMO_Area_square_ang 649.61

PM7_COSMO_Volue_cubic_ang 1118.39

PM7_Electron_Affinity_ev -2.419

PM7_Ionization_Energy_ev 6.366

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -1.9735

PM7_Electronigativity_ev 1.9735

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 0.44333548662492883

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(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)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

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

InChI 1/C42H70NO10P/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/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H69NO10P/h43H/q-1

InChI_3D 1S/C42H70NO10P/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/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1

AuxInfo 1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,4,25,20,31,6,35,10,37,23,36,29,32,33,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35s36;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;8.5,15.5981,0;8.5,13.5981,0;0,-3.4641,0;2,3.4641,0;9.366,16.0981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;9.5,-3.4019,0;-2,-3.4641,0;9.366,21.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,14.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,17.0981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;9.366,20.0981,0;4,3.4641,0;9.366,18.0981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;9.366,19.0981,0;9.366,10.0981,0;9.366,8.0981,0;9.366,9.0981,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,-3.4019,0;8.5,2.5981,0;8.5,-4.4019,0;10.232,4.5981,0;7.5,4.3301,0;10,-2.5359,0;7.5,-.4019,0;10,-4.2679,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;8.067,15.8481,0;8.067,13.3481,0;.25,-3.8971,0;1.75,3.8971,0;9.799,15.8481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.866,21.0981,0;9.866,21.0981,0;9.366,21.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8,14.5981,0;9,14.5981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;8.866,17.0981,0;9.866,17.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;9.866,20.0981,0;8.866,20.0981,0;4,2.9641,0;4,3.9641,0;8.866,18.0981,0;9.866,18.0981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;9.866,19.0981,0;8.866,19.0981,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,9.0981,0;9.866,9.0981,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;8,-3.4019,0;9,2.5981,0;8,-4.4019,0;9,-4.4019,0;8.5,-4.9019,0;

Duplicates ChEBI187011_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p7.sdf

Formula	C₄₂H₆₉NO₁₀P
MW	778.98
InChIKey	JEYPLISKMHQLOJ-JCVVYHKZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	125
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	124
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	6.21
logP	9.4491
PSA	183.11
MR	221.466
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.6827
PM7_Total_Energy_ev	-9410.38494
PM7_Electronic_Energy_ev	-127136.38706
PM7_Dipole_Debye	21.54799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.366
PM7_LUMO_Energy_ev	2.419
PM7_COSMO_Area_square_ang	649.61
PM7_COSMO_Volue_cubic_ang	1118.39
PM7_Electron_Affinity_ev	-2.419
PM7_Ionization_Energy_ev	6.366
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-1.9735
PM7_Electronigativity_ev	1.9735
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	0.44333548662492883
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(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)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C42H70NO10P/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/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H69NO10P/h43H/q-1
InChI_3D	1S/C42H70NO10P/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/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1
AuxInfo	1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,4,25,20,31,6,35,10,37,23,36,29,32,33,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35s36;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;8.5,15.5981,0;8.5,13.5981,0;0,-3.4641,0;2,3.4641,0;9.366,16.0981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;9.5,-3.4019,0;-2,-3.4641,0;9.366,21.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,14.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,17.0981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;9.366,20.0981,0;4,3.4641,0;9.366,18.0981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;9.366,19.0981,0;9.366,10.0981,0;9.366,8.0981,0;9.366,9.0981,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,-3.4019,0;8.5,2.5981,0;8.5,-4.4019,0;10.232,4.5981,0;7.5,4.3301,0;10,-2.5359,0;7.5,-.4019,0;10,-4.2679,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;8.067,15.8481,0;8.067,13.3481,0;.25,-3.8971,0;1.75,3.8971,0;9.799,15.8481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.866,21.0981,0;9.866,21.0981,0;9.366,21.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8,14.5981,0;9,14.5981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;8.866,17.0981,0;9.866,17.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;9.866,20.0981,0;8.866,20.0981,0;4,2.9641,0;4,3.9641,0;8.866,18.0981,0;9.866,18.0981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;9.866,19.0981,0;8.866,19.0981,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,9.0981,0;9.866,9.0981,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;8,-3.4019,0;9,2.5981,0;8,-4.4019,0;9,-4.4019,0;8.5,-4.9019,0;
Duplicates	ChEBI187011_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p7.sdf