CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185479_s0_p7 (100107)

Formula C₄₁H₇₃NO₁₀P

MW 771

InChIKey FPIQJJMODDUBEC-UYSVLPGWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 128

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 42

Unbranched_Chain 19

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 8.08

logP 9.731

PSA 183.11

MR 218.081

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -644.67151

PM7_Total_Energy_ev -9343.77545

PM7_Electronic_Energy_ev -124435.44485

PM7_Dipole_Debye 13.38546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.209

PM7_LUMO_Energy_ev 2.709

PM7_COSMO_Area_square_ang 697.61

PM7_COSMO_Volue_cubic_ang 1064.35

PM7_Electron_Affinity_ev -2.709

PM7_Ionization_Energy_ev 6.209

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -1.75

PM7_Electronigativity_ev 1.75

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 0.3434065934065934

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,37-38H,3-10,12,14-16,19,22-36,42H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC41H73NO10P/h42H/q-1

InChI_3D 1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,37-38H,3-10,12,14-16,19,22-36,42H2,1-2H3,(H,45,46)(H,47,48)/p+1/b13-11-,18-17-,21-20-/t37-,38+/m1/s1

AuxInfo 1/1/N:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,2,13,4,6,34,15,32,21,30,26,27,28,22,23,16,17,38,39,37,41,40,7,8,9,42,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18s20;s19;s21;s22;s23s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;;;s9s37;s38s39;s40;d7;d8;d9;;s9;;s7s38;s8s41;s37;s39;d46s48s51s52;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;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;s41;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;-12.5,5.134,0;4.5,2.5981,0;-12.366,-17.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-16.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-15.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-14.366,0;-12.366,-7.366,0;-12.366,-13.366,0;-12.366,-8.366,0;-12.366,-12.366,0;-12.366,-9.366,0;-12.366,-11.366,0;-12.366,-10.366,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,5.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-13,4.2679,0;-10.5,2.134,0;-13,6,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-17.366,0;-11.866,-17.366,0;-12.366,-17.866,0;-.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;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-16.366,0;-12.866,-16.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-15.366,0;-12.866,-15.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-14.366,0;-12.866,-14.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-10.366,0;-11.866,-10.366,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-11,5.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;

Duplicates ChEBI185479_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185479_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185479_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185479_s0_p7.sdf

Formula	C₄₁H₇₃NO₁₀P
MW	771
InChIKey	FPIQJJMODDUBEC-UYSVLPGWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	128
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	42
Unbranched_Chain	19
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	8.08
logP	9.731
PSA	183.11
MR	218.081
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-644.67151
PM7_Total_Energy_ev	-9343.77545
PM7_Electronic_Energy_ev	-124435.44485
PM7_Dipole_Debye	13.38546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.209
PM7_LUMO_Energy_ev	2.709
PM7_COSMO_Area_square_ang	697.61
PM7_COSMO_Volue_cubic_ang	1064.35
PM7_Electron_Affinity_ev	-2.709
PM7_Ionization_Energy_ev	6.209
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-1.75
PM7_Electronigativity_ev	1.75
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	0.3434065934065934
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,37-38H,3-10,12,14-16,19,22-36,42H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC41H73NO10P/h42H/q-1
InChI_3D	1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,37-38H,3-10,12,14-16,19,22-36,42H2,1-2H3,(H,45,46)(H,47,48)/p+1/b13-11-,18-17-,21-20-/t37-,38+/m1/s1
AuxInfo	1/1/N:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,2,13,4,6,34,15,32,21,30,26,27,28,22,23,16,17,38,39,37,41,40,7,8,9,42,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18s20;s19;s21;s22;s23s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;;;s9s37;s38s39;s40;d7;d8;d9;;s9;;s7s38;s8s41;s37;s39;d46s48s51s52;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;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;s41;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;-12.5,5.134,0;4.5,2.5981,0;-12.366,-17.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-16.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-15.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-14.366,0;-12.366,-7.366,0;-12.366,-13.366,0;-12.366,-8.366,0;-12.366,-12.366,0;-12.366,-9.366,0;-12.366,-11.366,0;-12.366,-10.366,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,5.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-13,4.2679,0;-10.5,2.134,0;-13,6,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-17.366,0;-11.866,-17.366,0;-12.366,-17.866,0;-.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;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-16.366,0;-12.866,-16.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-15.366,0;-12.866,-15.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-14.366,0;-12.866,-14.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-10.366,0;-11.866,-10.366,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-11,5.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;
Duplicates	ChEBI185479_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185479_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185479_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185479_s0_p7.sdf