CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187430_s0_p7 (101853)

Formula C₄₂H₇₃NO₁₀P

MW 783.01

InChIKey URCOCTDRHRVRRT-JHJOXHJLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 129

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 42

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 7.92

logP 9.8971

PSA 183.11

MR 222.414

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -625.91906

PM7_Total_Energy_ev -9465.99651

PM7_Electronic_Energy_ev -127298.97115

PM7_Dipole_Debye 11.82593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.191

PM7_LUMO_Energy_ev 2.707

PM7_COSMO_Area_square_ang 702.05

PM7_COSMO_Volue_cubic_ang 1071.14

PM7_Electron_Affinity_ev -2.707

PM7_Ionization_Energy_ev 6.191

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -1.742

PM7_Electronigativity_ev 1.742

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 0.3410388851427287

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C42H74NO10P/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/h11,13,16-17,19-20,22,24,38-39H,3-10,12,14-15,18,21,23,25-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H73NO10P/h43H/q-1

InChI_3D 1S/C42H74NO10P/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/h11,13,16-17,19-20,22,24,38-39H,3-10,12,14-15,18,21,23,25-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b13-11-,17-16-,20-19-,24-22-/t38-,39+/m1/s1

AuxInfo 1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,3,1,14,2,4,16,6,36,8,34,18,32,24,30,29,25,26,19,20,39,40,38,42,41,9,10,11,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35s36;;;;s11s38;s39s40;s41;d9;d10;d11;;s11;;s9s39;s10s42;s38;s40;d47s49s52s53;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;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;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;10.366,18.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,17.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,16.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,15.0981,0;10.366,9.0981,0;10.366,14.0981,0;10.366,10.0981,0;10.366,13.0981,0;10.366,11.0981,0;10.366,12.0981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,18.0981,0;9.866,18.0981,0;10.366,18.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,17.0981,0;10.866,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,16.0981,0;10.866,16.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,12.0981,0;10.866,12.0981,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;

Duplicates ChEBI187430_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187430_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187430_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187430_s0_p7.sdf

Formula	C₄₂H₇₃NO₁₀P
MW	783.01
InChIKey	URCOCTDRHRVRRT-JHJOXHJLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	129
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	42
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	7.92
logP	9.8971
PSA	183.11
MR	222.414
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-625.91906
PM7_Total_Energy_ev	-9465.99651
PM7_Electronic_Energy_ev	-127298.97115
PM7_Dipole_Debye	11.82593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.191
PM7_LUMO_Energy_ev	2.707
PM7_COSMO_Area_square_ang	702.05
PM7_COSMO_Volue_cubic_ang	1071.14
PM7_Electron_Affinity_ev	-2.707
PM7_Ionization_Energy_ev	6.191
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-1.742
PM7_Electronigativity_ev	1.742
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	0.3410388851427287
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C42H74NO10P/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/h11,13,16-17,19-20,22,24,38-39H,3-10,12,14-15,18,21,23,25-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H73NO10P/h43H/q-1
InChI_3D	1S/C42H74NO10P/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/h11,13,16-17,19-20,22,24,38-39H,3-10,12,14-15,18,21,23,25-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b13-11-,17-16-,20-19-,24-22-/t38-,39+/m1/s1
AuxInfo	1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,3,1,14,2,4,16,6,36,8,34,18,32,24,30,29,25,26,19,20,39,40,38,42,41,9,10,11,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35s36;;;;s11s38;s39s40;s41;d9;d10;d11;;s11;;s9s39;s10s42;s38;s40;d47s49s52s53;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;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;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;10.366,18.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,17.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,16.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,15.0981,0;10.366,9.0981,0;10.366,14.0981,0;10.366,10.0981,0;10.366,13.0981,0;10.366,11.0981,0;10.366,12.0981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,18.0981,0;9.866,18.0981,0;10.366,18.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,17.0981,0;10.866,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,16.0981,0;10.866,16.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,12.0981,0;10.866,12.0981,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;
Duplicates	ChEBI187430_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187430_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187430_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187430_s0_p7.sdf