CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184278_s0_p7 (99017)

Formula C₂₅H₄₆NO₇P

MW 503.61

InChIKey YBDFPZJQBYCWBA-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 26

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.84

logP 4.6357

PSA 139.74

MR 139.274

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.83028

PM7_Total_Energy_ev -6122.29552

PM7_Electronic_Energy_ev -63890.67769

PM7_Dipole_Debye 9.21194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 463.2

PM7_COSMO_Volue_cubic_ang 663.91

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 2.1623167883603567

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O

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

InChI 1/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/f/h26H

InChI_3D 1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/p+1/b10-9-,13-12-,16-15-/t24-/m1/s1

AuxInfo 1/1/N:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,24,25,7,26,29,27,28,30,31,32,33,34/E:(29,30)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16;s17;s18s19;;s21;;;s23s24;s21;d7;;s25;;s7s23;s22;s24;d28s30s32s33;s1;s2;s3;s4;s5;s6;s8;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;s29;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-7.5,12.9904,0;-7,12.1244,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-8,13.8564,0;-2,6.9282,0;-6.866,9.8923,0;-5.366,7.2942,0;-5.134,10.8923,0;-3.5,6.0622,0;-6.5,11.2583,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-7.933,12.7404,0;-7.067,13.2404,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-8.433,13.6064,0;-7.567,14.1064,0;-5.366,6.7942,0;-8.25,14.2894,0;

Duplicates ChEBI184278_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p7.sdf

Formula	C₂₅H₄₆NO₇P
MW	503.61
InChIKey	YBDFPZJQBYCWBA-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	26
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.84
logP	4.6357
PSA	139.74
MR	139.274
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.83028
PM7_Total_Energy_ev	-6122.29552
PM7_Electronic_Energy_ev	-63890.67769
PM7_Dipole_Debye	9.21194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	463.2
PM7_COSMO_Volue_cubic_ang	663.91
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	2.1623167883603567
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/f/h26H
InChI_3D	1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/p+1/b10-9-,13-12-,16-15-/t24-/m1/s1
AuxInfo	1/1/N:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,24,25,7,26,29,27,28,30,31,32,33,34/E:(29,30)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16;s17;s18s19;;s21;;;s23s24;s21;d7;;s25;;s7s23;s22;s24;d28s30s32s33;s1;s2;s3;s4;s5;s6;s8;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;s29;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-7.5,12.9904,0;-7,12.1244,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-8,13.8564,0;-2,6.9282,0;-6.866,9.8923,0;-5.366,7.2942,0;-5.134,10.8923,0;-3.5,6.0622,0;-6.5,11.2583,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-7.933,12.7404,0;-7.067,13.2404,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-8.433,13.6064,0;-7.567,14.1064,0;-5.366,6.7942,0;-8.25,14.2894,0;
Duplicates	ChEBI184278_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p7.sdf