CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182988_s0_p7 (97876)

Formula C₂₀H₄₀NO₇P

MW 437.51

InChIKey MTAKQPCXFDXVHS-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 23

Unbranched_Chain 14

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 0

XLogP3 0

XLogP 2.68

logP 3.1332

PSA 139.74

MR 116.187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.85636

PM7_Total_Energy_ev -5428.76506

PM7_Electronic_Energy_ev -50137.47773

PM7_Dipole_Debye 9.89688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 433.8

PM7_COSMO_Volue_cubic_ang 569.42

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 9.216

PM7_Global_Hardness_ev 4.608

PM7_Global_Softness_ev 0.2170138888888889

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -1.152

PM7_Electrophilicity_ev 1.9626745876736111

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] phosphate

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

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

InChI 1/C20H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21/h6-7,19,22H,2-5,8-18,21H2,1H3,(H,24,25)/f/h21H

InChI_3D 1S/C20H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21/h6-7,19,22H,2-5,8-18,21H2,1H3,(H,24,25)/p+1/b7-6-/t19-/m1/s1

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,15,14,11,7,16,17,18,19,20,3,21,24,22,23,25,26,27,28,29/E:(24,25)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;s13s14;;s16;;;s18s19;s16;d3;;s20;;s3s18;s17;s19;d23s25s27s28;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;s21;s21;s24;s21;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;8.5,-.866,0;8,-1.7321,0;5,-6.9282,0;6,-5.1962,0;5.5,-6.0622,0;9,0,0;3,-8.6603,0;7.866,-3.9641,0;6.366,-6.5622,0;6.134,-2.9641,0;4.5,-7.7942,0;7.5,-2.5981,0;6.5,-4.3301,0;7,-3.4641,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;8.933,-1.116,0;8.067,-.616,0;7.567,-1.4821,0;8.433,-1.9821,0;4.567,-6.6782,0;5.433,-7.1782,0;6.433,-5.4462,0;5.567,-4.9462,0;5.067,-5.8122,0;9.433,-.25,0;8.567,.25,0;6.366,-7.0622,0;9.25,.433,0;

Duplicates ChEBI182988_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182988_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182988_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182988_s0_p7.sdf

Formula	C₂₀H₄₀NO₇P
MW	437.51
InChIKey	MTAKQPCXFDXVHS-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	23
Unbranched_Chain	14
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	0
XLogP3	0
XLogP	2.68
logP	3.1332
PSA	139.74
MR	116.187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.85636
PM7_Total_Energy_ev	-5428.76506
PM7_Electronic_Energy_ev	-50137.47773
PM7_Dipole_Debye	9.89688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	433.8
PM7_COSMO_Volue_cubic_ang	569.42
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	9.216
PM7_Global_Hardness_ev	4.608
PM7_Global_Softness_ev	0.2170138888888889
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-1.152
PM7_Electrophilicity_ev	1.9626745876736111
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C20H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21/h6-7,19,22H,2-5,8-18,21H2,1H3,(H,24,25)/f/h21H
InChI_3D	1S/C20H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21/h6-7,19,22H,2-5,8-18,21H2,1H3,(H,24,25)/p+1/b7-6-/t19-/m1/s1
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,15,14,11,7,16,17,18,19,20,3,21,24,22,23,25,26,27,28,29/E:(24,25)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;s13s14;;s16;;;s18s19;s16;d3;;s20;;s3s18;s17;s19;d23s25s27s28;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;s21;s21;s24;s21;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;8.5,-.866,0;8,-1.7321,0;5,-6.9282,0;6,-5.1962,0;5.5,-6.0622,0;9,0,0;3,-8.6603,0;7.866,-3.9641,0;6.366,-6.5622,0;6.134,-2.9641,0;4.5,-7.7942,0;7.5,-2.5981,0;6.5,-4.3301,0;7,-3.4641,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;8.933,-1.116,0;8.067,-.616,0;7.567,-1.4821,0;8.433,-1.9821,0;4.567,-6.6782,0;5.433,-7.1782,0;6.433,-5.4462,0;5.567,-4.9462,0;5.067,-5.8122,0;9.433,-.25,0;8.567,.25,0;6.366,-7.0622,0;9.25,.433,0;
Duplicates	ChEBI182988_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182988_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182988_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182988_s0_p7.sdf