CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184278_s0_p0 (99016)

Formula C₂₅H₄₆NO₇P

MW 503.61

InChIKey YBDFPZJQBYCWBA-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 79

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.51

logP 6.0528

PSA 138.12

MR 138.017

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.08577

PM7_Total_Energy_ev -6123.57616

PM7_Electronic_Energy_ev -63575.34095

PM7_Dipole_Debye 1.0334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 472.67

PM7_COSMO_Volue_cubic_ang 685.9

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.704818179326976

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)(O)OCCN)O

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)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/h29H

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)/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:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,24,25,7,26,29,27,30,28,31,32,33,34/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-8.5981,8.8923,0;-7.732,9.3923,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-9.4641,8.3923,0;-2,6.9282,0;-6.5,11.2583,0;-5.366,7.2942,0;-5.134,10.8923,0;-3.5,6.0622,0;-6.866,9.8923,0;-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;-8.3481,8.4593,0;-8.8481,9.3253,0;-7.982,9.8253,0;-7.482,8.9593,0;-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;-9.4641,7.8923,0;-9.8971,8.6423,0;-5.366,6.7942,0;-5.134,11.3923,0;

Duplicates ChEBI184278_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p0.sdf

Formula	C₂₅H₄₆NO₇P
MW	503.61
InChIKey	YBDFPZJQBYCWBA-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	79
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.51
logP	6.0528
PSA	138.12
MR	138.017
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.08577
PM7_Total_Energy_ev	-6123.57616
PM7_Electronic_Energy_ev	-63575.34095
PM7_Dipole_Debye	1.0334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	472.67
PM7_COSMO_Volue_cubic_ang	685.9
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.704818179326976
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)(O)OCCN)O
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)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/h29H
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)/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:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,24,25,7,26,29,27,30,28,31,32,33,34/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-8.5981,8.8923,0;-7.732,9.3923,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-9.4641,8.3923,0;-2,6.9282,0;-6.5,11.2583,0;-5.366,7.2942,0;-5.134,10.8923,0;-3.5,6.0622,0;-6.866,9.8923,0;-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;-8.3481,8.4593,0;-8.8481,9.3253,0;-7.982,9.8253,0;-7.482,8.9593,0;-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;-9.4641,7.8923,0;-9.8971,8.6423,0;-5.366,6.7942,0;-5.134,11.3923,0;
Duplicates	ChEBI184278_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184278_s0_p0.sdf