CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188379_s0_p7 (102708)

Formula C₂₅H₄₇NO₁₀P

MW 552.62

InChIKey HXZAJHUMFYFUBO-YWFKWLKHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 86

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 30

Unbranched_Chain 15

Chiral_Centers 1

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 4.53

logP 4.163

PSA 183.11

MR 142.591

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.29137

PM7_Total_Energy_ev -7027.74271

PM7_Electronic_Energy_ev -71309.70298

PM7_Dipole_Debye 12.68184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.116

PM7_LUMO_Energy_ev 2.986

PM7_COSMO_Area_square_ang 529.67

PM7_COSMO_Volue_cubic_ang 703.58

PM7_Electron_Affinity_ev -2.986

PM7_Ionization_Energy_ev 6.116

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -1.565

PM7_Electronigativity_ev 1.565

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 0.26908646451329377

OPENEYE_Name 4-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoate

SMILES C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])[O-]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C25H48NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)33-20-22(36-25(30)17-16-23(27)28)21-35-37(31,32)34-19-18-26/h22H,2-21,26H2,1H3,(H,27,28)(H,31,32)/p-1/fC25H47NO10P/h26H/q-1

InChI_3D 1S/C25H48NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)33-20-22(36-25(30)17-16-23(27)28)21-35-37(31,32)34-19-18-26/h22H,2-21,26H2,1H3,(H,27,28)(H,31,32)/p+1/t22-/m1/s1

AuxInfo 1/1/N:4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,5,7,21,22,23,24,25,1,2,3,26,27,31,28,29,30,32,33,35,36,34,37/E:(27,28)(31,32)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;;;s23s24;s21;d1;d2;d3;;s1;;s2s23;s3s25;s22;s24;d30s32s35s36;s4;s4;s4;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;s26;s26;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-8.1962,-.4641,0;-7.3301,-.9641,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-3,-3.4641,0;-9.0622,.0359,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-5.0981,-1.0981,0;-.5,.866,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-6.4641,-1.4641,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-8.4462,-.8971,0;-7.9462,-.0311,0;-7.5801,-1.3971,0;-7.0801,-.5311,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.25,-3.8971,0;-9.3122,-.3971,0;-8.8122,.4689,0;-9.4952,.2859,0;

Duplicates ChEBI188379_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188379_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188379_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188379_s0_p7.sdf

Formula	C₂₅H₄₇NO₁₀P
MW	552.62
InChIKey	HXZAJHUMFYFUBO-YWFKWLKHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	86
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	30
Unbranched_Chain	15
Chiral_Centers	1
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	4.53
logP	4.163
PSA	183.11
MR	142.591
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.29137
PM7_Total_Energy_ev	-7027.74271
PM7_Electronic_Energy_ev	-71309.70298
PM7_Dipole_Debye	12.68184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.116
PM7_LUMO_Energy_ev	2.986
PM7_COSMO_Area_square_ang	529.67
PM7_COSMO_Volue_cubic_ang	703.58
PM7_Electron_Affinity_ev	-2.986
PM7_Ionization_Energy_ev	6.116
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-1.565
PM7_Electronigativity_ev	1.565
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	0.26908646451329377
OPENEYE_Name	4-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C25H48NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)33-20-22(36-25(30)17-16-23(27)28)21-35-37(31,32)34-19-18-26/h22H,2-21,26H2,1H3,(H,27,28)(H,31,32)/p-1/fC25H47NO10P/h26H/q-1
InChI_3D	1S/C25H48NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)33-20-22(36-25(30)17-16-23(27)28)21-35-37(31,32)34-19-18-26/h22H,2-21,26H2,1H3,(H,27,28)(H,31,32)/p+1/t22-/m1/s1
AuxInfo	1/1/N:4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,5,7,21,22,23,24,25,1,2,3,26,27,31,28,29,30,32,33,35,36,34,37/E:(27,28)(31,32)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;;;s23s24;s21;d1;d2;d3;;s1;;s2s23;s3s25;s22;s24;d30s32s35s36;s4;s4;s4;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;s26;s26;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-8.1962,-.4641,0;-7.3301,-.9641,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-3,-3.4641,0;-9.0622,.0359,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-5.0981,-1.0981,0;-.5,.866,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-6.4641,-1.4641,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-8.4462,-.8971,0;-7.9462,-.0311,0;-7.5801,-1.3971,0;-7.0801,-.5311,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.25,-3.8971,0;-9.3122,-.3971,0;-8.8122,.4689,0;-9.4952,.2859,0;
Duplicates	ChEBI188379_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188379_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188379_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188379_s0_p7.sdf