CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187293_s0_p7 (101726)

Formula C₃₁H₅₉NO₁₀P

MW 636.78

InChIKey XOIRUWADSSLMFL-BZUVNBHXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 104

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 35

Unbranched_Chain 12

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 5.51

logP 6.502

PSA 183.11

MR 171.433

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.29163

PM7_Total_Energy_ev -7927.33537

PM7_Electronic_Energy_ev -81560.19564

PM7_Dipole_Debye 34.16725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.146

PM7_LUMO_Energy_ev 2.774

PM7_COSMO_Area_square_ang 675.7

PM7_COSMO_Volue_cubic_ang 851.83

PM7_Electron_Affinity_ev -2.774

PM7_Ionization_Energy_ev 6.146

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -1.686

PM7_Electronigativity_ev 1.686

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 0.31867668161434975

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/p-1/fC31H59NO10P/h32H/q-1

InChI_3D 1S/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/p+1/t27-,28+/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,26,23,22,18,19,14,15,10,11,6,7,28,29,27,31,30,1,2,3,32,33,34,35,37,36,38,39,42,41,40,43/E:(35,36)(37,38)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22s25;;;;s3s27;s28s29;s30;d1;d2;d3;;s3;;s1s28;s2s31;s27;s29;d36s38s41s42;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;/rC:;-.366,4.0981,0;4.366,7.2942,0;-9.8923,9.5981,0;-6,-10.3923,0;-.5,-.866,0;-1.232,4.5981,0;-9.0263,9.0981,0;-5.5,-9.5263,0;-1,-1.7321,0;-2.0981,5.0981,0;-8.1603,8.5981,0;-5,-8.6603,0;-1.5,-2.5981,0;-2.9641,5.5981,0;-7.2942,8.0981,0;-4.5,-7.7942,0;-2,-3.4641,0;-3.8301,6.0981,0;-6.4282,7.5981,0;-4,-6.9282,0;-2.5,-4.3301,0;-4.6962,6.5981,0;-5.5622,7.0981,0;-3.5,-6.0622,0;-3,-5.1962,0;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;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-9.6423,10.0311,0;-10.1423,9.1651,0;-10.3253,9.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-.982,5.0311,0;-1.4821,4.1651,0;-9.2763,8.6651,0;-8.7763,9.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.8481,5.5311,0;-2.3481,4.6651,0;-8.4103,8.1651,0;-7.9103,9.0311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.7141,6.0311,0;-3.2141,5.1651,0;-7.5442,7.6651,0;-7.0442,8.5311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.5801,6.5311,0;-4.0801,5.6651,0;-6.6782,7.1651,0;-6.1782,8.0311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.4462,7.0311,0;-4.9462,6.1651,0;-5.8122,6.6651,0;-5.3122,7.5311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;

Duplicates ChEBI187293_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p7.sdf

Formula	C₃₁H₅₉NO₁₀P
MW	636.78
InChIKey	XOIRUWADSSLMFL-BZUVNBHXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	104
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	35
Unbranched_Chain	12
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	5.51
logP	6.502
PSA	183.11
MR	171.433
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.29163
PM7_Total_Energy_ev	-7927.33537
PM7_Electronic_Energy_ev	-81560.19564
PM7_Dipole_Debye	34.16725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.146
PM7_LUMO_Energy_ev	2.774
PM7_COSMO_Area_square_ang	675.7
PM7_COSMO_Volue_cubic_ang	851.83
PM7_Electron_Affinity_ev	-2.774
PM7_Ionization_Energy_ev	6.146
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-1.686
PM7_Electronigativity_ev	1.686
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	0.31867668161434975
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/p-1/fC31H59NO10P/h32H/q-1
InChI_3D	1S/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/p+1/t27-,28+/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,26,23,22,18,19,14,15,10,11,6,7,28,29,27,31,30,1,2,3,32,33,34,35,37,36,38,39,42,41,40,43/E:(35,36)(37,38)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22s25;;;;s3s27;s28s29;s30;d1;d2;d3;;s3;;s1s28;s2s31;s27;s29;d36s38s41s42;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;/rC:;-.366,4.0981,0;4.366,7.2942,0;-9.8923,9.5981,0;-6,-10.3923,0;-.5,-.866,0;-1.232,4.5981,0;-9.0263,9.0981,0;-5.5,-9.5263,0;-1,-1.7321,0;-2.0981,5.0981,0;-8.1603,8.5981,0;-5,-8.6603,0;-1.5,-2.5981,0;-2.9641,5.5981,0;-7.2942,8.0981,0;-4.5,-7.7942,0;-2,-3.4641,0;-3.8301,6.0981,0;-6.4282,7.5981,0;-4,-6.9282,0;-2.5,-4.3301,0;-4.6962,6.5981,0;-5.5622,7.0981,0;-3.5,-6.0622,0;-3,-5.1962,0;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;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-9.6423,10.0311,0;-10.1423,9.1651,0;-10.3253,9.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-.982,5.0311,0;-1.4821,4.1651,0;-9.2763,8.6651,0;-8.7763,9.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.8481,5.5311,0;-2.3481,4.6651,0;-8.4103,8.1651,0;-7.9103,9.0311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.7141,6.0311,0;-3.2141,5.1651,0;-7.5442,7.6651,0;-7.0442,8.5311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.5801,6.5311,0;-4.0801,5.6651,0;-6.6782,7.1651,0;-6.1782,8.0311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.4462,7.0311,0;-4.9462,6.1651,0;-5.8122,6.6651,0;-5.3122,7.5311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;
Duplicates	ChEBI187293_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p7.sdf