CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191884_s0_p7 (105606)

Formula C₂₆H₄₉NO₁₀P

MW 566.65

InChIKey LRIPXDCMGANCAE-DVJHAUFANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 89

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 30

Unbranched_Chain 9

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 2

XLogP3 0

XLogP 3.04

logP 4.5515

PSA 183.11

MR 147.398

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -631.1883

PM7_Total_Energy_ev -7177.63908

PM7_Electronic_Energy_ev -72476.61468

PM7_Dipole_Debye 16.48878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.188

PM7_LUMO_Energy_ev 2.788

PM7_COSMO_Area_square_ang 565.81

PM7_COSMO_Volue_cubic_ang 753.02

PM7_Electron_Affinity_ev -2.788

PM7_Ionization_Energy_ev 6.188

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -1.7

PM7_Electronigativity_ev 1.7

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 0.32196969696969696

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-di(decanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)(CCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/fC26H49NO10P/h27H/q-1

InChI_3D 1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p+1/t22-,23+/m1/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,20,21,18,19,14,15,10,11,6,7,23,24,22,26,25,1,2,3,27,28,29,30,32,31,33,34,37,36,35,38/E:(30,31)(32,33)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;;;;s3s22;s23s24;s25;d1;d2;d3;;s3;;s1s23;s2s26;s22;s24;d31s33s36s37;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s26;s27;s27;s27;/rC:;-.366,4.0981,0;2.634,8.2942,0;-4.5,-7.7942,0;-8.1603,8.5981,0;-.5,-.866,0;-1.232,4.5981,0;-4,-6.9282,0;-7.2942,8.0981,0;-1,-1.7321,0;-2.0981,5.0981,0;-3.5,-6.0622,0;-6.4282,7.5981,0;-1.5,-2.5981,0;-2.9641,5.5981,0;-3,-5.1962,0;-5.5622,7.0981,0;-2,-3.4641,0;-3.8301,6.0981,0;-2.5,-4.3301,0;-4.6962,6.5981,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;.5,4.5981,0;1.768,7.7942,0;2.866,4.6962,0;2.634,9.2942,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-7.9103,9.0311,0;-8.4103,8.1651,0;-8.5933,8.8481,0;-.067,-1.116,0;-.933,-.616,0;-.982,5.0311,0;-1.482,4.1651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.5442,7.6651,0;-7.0442,8.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.8481,5.5311,0;-2.3481,4.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,7.1651,0;-6.1782,8.0311,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.7141,6.0311,0;-3.2141,5.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.8122,6.6651,0;-5.3122,7.5311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.5801,6.5311,0;-4.0801,5.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.9462,6.1651,0;-4.4462,7.0311,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;3.933,7.5442,0;.933,2.3481,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;

Duplicates ChEBI191884_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p7.sdf

Formula	C₂₆H₄₉NO₁₀P
MW	566.65
InChIKey	LRIPXDCMGANCAE-DVJHAUFANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	89
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	30
Unbranched_Chain	9
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	2
XLogP3	0
XLogP	3.04
logP	4.5515
PSA	183.11
MR	147.398
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-631.1883
PM7_Total_Energy_ev	-7177.63908
PM7_Electronic_Energy_ev	-72476.61468
PM7_Dipole_Debye	16.48878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.188
PM7_LUMO_Energy_ev	2.788
PM7_COSMO_Area_square_ang	565.81
PM7_COSMO_Volue_cubic_ang	753.02
PM7_Electron_Affinity_ev	-2.788
PM7_Ionization_Energy_ev	6.188
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-1.7
PM7_Electronigativity_ev	1.7
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	0.32196969696969696
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-di(decanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/fC26H49NO10P/h27H/q-1
InChI_3D	1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p+1/t22-,23+/m1/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,20,21,18,19,14,15,10,11,6,7,23,24,22,26,25,1,2,3,27,28,29,30,32,31,33,34,37,36,35,38/E:(30,31)(32,33)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;;;;s3s22;s23s24;s25;d1;d2;d3;;s3;;s1s23;s2s26;s22;s24;d31s33s36s37;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s26;s27;s27;s27;/rC:;-.366,4.0981,0;2.634,8.2942,0;-4.5,-7.7942,0;-8.1603,8.5981,0;-.5,-.866,0;-1.232,4.5981,0;-4,-6.9282,0;-7.2942,8.0981,0;-1,-1.7321,0;-2.0981,5.0981,0;-3.5,-6.0622,0;-6.4282,7.5981,0;-1.5,-2.5981,0;-2.9641,5.5981,0;-3,-5.1962,0;-5.5622,7.0981,0;-2,-3.4641,0;-3.8301,6.0981,0;-2.5,-4.3301,0;-4.6962,6.5981,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;.5,4.5981,0;1.768,7.7942,0;2.866,4.6962,0;2.634,9.2942,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-7.9103,9.0311,0;-8.4103,8.1651,0;-8.5933,8.8481,0;-.067,-1.116,0;-.933,-.616,0;-.982,5.0311,0;-1.482,4.1651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.5442,7.6651,0;-7.0442,8.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.8481,5.5311,0;-2.3481,4.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,7.1651,0;-6.1782,8.0311,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.7141,6.0311,0;-3.2141,5.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.8122,6.6651,0;-5.3122,7.5311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.5801,6.5311,0;-4.0801,5.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.9462,6.1651,0;-4.4462,7.0311,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;3.933,7.5442,0;.933,2.3481,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;
Duplicates	ChEBI191884_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p7.sdf