CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182947_s0 (97847)

Formula C₂₆H₅₃NO₇P

MW 522.68

InChIKey YAMUFBLWGFFICM-ZTJHUFLENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 5.7678

PSA 112.1

MR 143.439

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.77497

PM7_Total_Energy_ev -6335.77928

PM7_Electronic_Energy_ev -68363.81908

PM7_Dipole_Debye 11.79706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.88

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 501.47

PM7_COSMO_Volue_cubic_ang 724.92

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 11.88

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -7.892

PM7_Electronigativity_ev 7.892

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 7.8088846539618855

OPENEYE_Name 2-[hydroxy-[(2~{S})-2-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/fC26H53NO7P/h30H/q+1

InChI_3D 1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m0/s1

AuxInfo 1/1/N:4,5,6,7,11,15,19,21,17,13,9,2,1,8,12,16,20,18,14,10,22,23,24,25,26,3,27,30,28,29,31,32,33,34,35/E:(2,3,4)(30,31)/F:4,5,6,7,11,15,19,21,17,13,9,2,1,8,12,16,20,18,14,10,22,23,24,25,26,3,27,30,28,31,29,32,33,34,35/E:(2,3,4)/CRV:27+1,31-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;;s22;;;s24s25;s5s6s7s22;d3;;s26;;s3s24;s23;s25;d29s31s33s34;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s30;s31;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-11.8301,8.7583,0;-11.4641,10.1244,0;-10.4641,8.3923,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.0981,9.7583,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.9641,9.2583,0;-3.5,7.7942,0;-8,12.1244,0;-6.866,8.1603,0;-6.634,11.7583,0;-5,6.9282,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-11.5801,8.3253,0;-12.0801,9.1913,0;-12.2631,8.5083,0;-11.8971,9.8744,0;-11.0311,10.3744,0;-11.7141,10.5574,0;-10.0311,8.6423,0;-10.8971,8.1423,0;-10.2141,7.9593,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.8481,9.3253,0;-10.3481,10.1913,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.866,7.6603,0;-6.634,12.2583,0;

Duplicates ChEBI182947_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182947_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182947_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182947_s0.sdf

Formula	C₂₆H₅₃NO₇P
MW	522.68
InChIKey	YAMUFBLWGFFICM-ZTJHUFLENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	5.7678
PSA	112.1
MR	143.439
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.77497
PM7_Total_Energy_ev	-6335.77928
PM7_Electronic_Energy_ev	-68363.81908
PM7_Dipole_Debye	11.79706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.88
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	501.47
PM7_COSMO_Volue_cubic_ang	724.92
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	11.88
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-7.892
PM7_Electronigativity_ev	7.892
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	7.8088846539618855
OPENEYE_Name	2-[hydroxy-[(2~{S})-2-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/fC26H53NO7P/h30H/q+1
InChI_3D	1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m0/s1
AuxInfo	1/1/N:4,5,6,7,11,15,19,21,17,13,9,2,1,8,12,16,20,18,14,10,22,23,24,25,26,3,27,30,28,29,31,32,33,34,35/E:(2,3,4)(30,31)/F:4,5,6,7,11,15,19,21,17,13,9,2,1,8,12,16,20,18,14,10,22,23,24,25,26,3,27,30,28,31,29,32,33,34,35/E:(2,3,4)/CRV:27+1,31-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;;s22;;;s24s25;s5s6s7s22;d3;;s26;;s3s24;s23;s25;d29s31s33s34;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s30;s31;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-11.8301,8.7583,0;-11.4641,10.1244,0;-10.4641,8.3923,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.0981,9.7583,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.9641,9.2583,0;-3.5,7.7942,0;-8,12.1244,0;-6.866,8.1603,0;-6.634,11.7583,0;-5,6.9282,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-11.5801,8.3253,0;-12.0801,9.1913,0;-12.2631,8.5083,0;-11.8971,9.8744,0;-11.0311,10.3744,0;-11.7141,10.5574,0;-10.0311,8.6423,0;-10.8971,8.1423,0;-10.2141,7.9593,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.8481,9.3253,0;-10.3481,10.1913,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.866,7.6603,0;-6.634,12.2583,0;
Duplicates	ChEBI182947_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182947_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182947_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182947_s0.sdf