CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188026_s0_p7 (102388)

Formula C₂₇H₅₄NO₇P

MW 535.7

InChIKey YIRCYBYHGSZKPX-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 30

Unbranched_Chain 21

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 2

XLogP3 0

XLogP 6.14

logP 5.8639

PSA 139.74

MR 149.836

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.97112

PM7_Total_Energy_ev -6477.87369

PM7_Electronic_Energy_ev -68182.17152

PM7_Dipole_Debye 8.84075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 528.19

PM7_COSMO_Volue_cubic_ang 728.66

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 2.172076990353016

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-hydroxy-propyl] phosphate

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

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

InChI 1/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/f/h28H

InChI_3D 1S/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/p+1/b12-11-/t26-/m1/s1

AuxInfo 1/1/N:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,3,28,31,29,30,32,33,34,35,36/E:(31,32)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s25s26;s23;d3;;s27;;s3s25;s24;s26;d30s32s34s35;s1;s2;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;s25;s26;s26;s27;s28;s28;s31;s28;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-10,1.7321,0;-9.5,2.5981,0;-6.5,7.7942,0;-7.5,6.0622,0;-7,6.9282,0;-10.5,.866,0;-4.5,9.5263,0;-9.366,4.8301,0;-7.866,7.4282,0;-7.634,3.8301,0;-6,8.6603,0;-9,3.4641,0;-8,5.1962,0;-8.5,4.3301,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.433,1.9821,0;-9.567,1.4821,0;-9.067,2.3481,0;-9.933,2.8481,0;-6.067,7.5442,0;-6.933,8.0442,0;-7.933,6.3122,0;-7.067,5.8122,0;-6.567,6.6782,0;-10.933,1.116,0;-10.067,.616,0;-7.866,7.9282,0;-10.75,.433,0;

Duplicates ChEBI188026_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p7.sdf

Formula	C₂₇H₅₄NO₇P
MW	535.7
InChIKey	YIRCYBYHGSZKPX-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	30
Unbranched_Chain	21
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	2
XLogP3	0
XLogP	6.14
logP	5.8639
PSA	139.74
MR	149.836
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.97112
PM7_Total_Energy_ev	-6477.87369
PM7_Electronic_Energy_ev	-68182.17152
PM7_Dipole_Debye	8.84075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	528.19
PM7_COSMO_Volue_cubic_ang	728.66
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	2.172076990353016
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-hydroxy-propyl] phosphate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/f/h28H
InChI_3D	1S/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/p+1/b12-11-/t26-/m1/s1
AuxInfo	1/1/N:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,3,28,31,29,30,32,33,34,35,36/E:(31,32)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s25s26;s23;d3;;s27;;s3s25;s24;s26;d30s32s34s35;s1;s2;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;s25;s26;s26;s27;s28;s28;s31;s28;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-10,1.7321,0;-9.5,2.5981,0;-6.5,7.7942,0;-7.5,6.0622,0;-7,6.9282,0;-10.5,.866,0;-4.5,9.5263,0;-9.366,4.8301,0;-7.866,7.4282,0;-7.634,3.8301,0;-6,8.6603,0;-9,3.4641,0;-8,5.1962,0;-8.5,4.3301,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.433,1.9821,0;-9.567,1.4821,0;-9.067,2.3481,0;-9.933,2.8481,0;-6.067,7.5442,0;-6.933,8.0442,0;-7.933,6.3122,0;-7.067,5.8122,0;-6.567,6.6782,0;-10.933,1.116,0;-10.067,.616,0;-7.866,7.9282,0;-10.75,.433,0;
Duplicates	ChEBI188026_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p7.sdf