CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183006_s0_p7 (97892)

Formula C₂₄H₄₁NO₉P

MW 518.56

InChIKey JHARNNCEHJWSFF-GVNQINHINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 26

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.11

logP 3.3087

PSA 177.04

MR 136.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.6325

PM7_Total_Energy_ev -6526.14707

PM7_Electronic_Energy_ev -63397.5852

PM7_Dipole_Debye 12.2839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.057

PM7_LUMO_Energy_ev 2.937

PM7_COSMO_Area_square_ang 483.15

PM7_COSMO_Volue_cubic_ang 652.17

PM7_Electron_Affinity_ev -2.937

PM7_Ionization_Energy_ev 6.057

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -1.56

PM7_Electronigativity_ev 1.56

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 0.2705803869246164

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C24H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/fC24H41NO9P/h25H/q-1

InChI_3D 1S/C24H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p+1/b4-3-,7-6-,10-9-/t21-,22+/m1/s1

AuxInfo 1/1/N:9,12,5,3,10,1,2,11,4,6,13,15,17,19,18,16,14,21,22,20,24,23,7,8,25,30,26,27,29,28,31,32,34,33,35/E:(28,29)(30,31)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s9;s6;s7;s13;s14;s15;s16;s17s18;;;;s8s20;s21s22;s23;d7;d8;;s8;s24;;s7s21;s20;s22;d28s31s33s34;s1;s2;s3;s4;s5;s6;s9;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;s24;s25;s25;s30;s25;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;8.134,-2.9641,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;8.5,-4.3301,0;5.5,-9.5263,0;6.5,-7.7942,0;9,-3.4641,0;6,-8.6603,0;9.5,-2.5981,0;3.5,-11.2583,0;7.2679,-3.4641,0;8.366,-6.5622,0;8.134,-1.9641,0;6.866,-9.1603,0;6.634,-5.5622,0;5,-10.3923,0;8,-5.1962,0;7,-6.9282,0;7.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;8.067,-4.0801,0;8.933,-4.5801,0;5.067,-9.2763,0;5.933,-9.7763,0;6.933,-8.0442,0;6.067,-7.5442,0;9.433,-3.7141,0;5.567,-8.4103,0;9.933,-2.8481,0;9.067,-2.3481,0;6.866,-9.6603,0;9.75,-2.1651,0;

Duplicates ChEBI183006_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p7.sdf

Formula	C₂₄H₄₁NO₉P
MW	518.56
InChIKey	JHARNNCEHJWSFF-GVNQINHINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	26
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.11
logP	3.3087
PSA	177.04
MR	136.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.6325
PM7_Total_Energy_ev	-6526.14707
PM7_Electronic_Energy_ev	-63397.5852
PM7_Dipole_Debye	12.2839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.057
PM7_LUMO_Energy_ev	2.937
PM7_COSMO_Area_square_ang	483.15
PM7_COSMO_Volue_cubic_ang	652.17
PM7_Electron_Affinity_ev	-2.937
PM7_Ionization_Energy_ev	6.057
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-1.56
PM7_Electronigativity_ev	1.56
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	0.2705803869246164
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C24H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/fC24H41NO9P/h25H/q-1
InChI_3D	1S/C24H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p+1/b4-3-,7-6-,10-9-/t21-,22+/m1/s1
AuxInfo	1/1/N:9,12,5,3,10,1,2,11,4,6,13,15,17,19,18,16,14,21,22,20,24,23,7,8,25,30,26,27,29,28,31,32,34,33,35/E:(28,29)(30,31)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s9;s6;s7;s13;s14;s15;s16;s17s18;;;;s8s20;s21s22;s23;d7;d8;;s8;s24;;s7s21;s20;s22;d28s31s33s34;s1;s2;s3;s4;s5;s6;s9;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;s24;s25;s25;s30;s25;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;8.134,-2.9641,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;8.5,-4.3301,0;5.5,-9.5263,0;6.5,-7.7942,0;9,-3.4641,0;6,-8.6603,0;9.5,-2.5981,0;3.5,-11.2583,0;7.2679,-3.4641,0;8.366,-6.5622,0;8.134,-1.9641,0;6.866,-9.1603,0;6.634,-5.5622,0;5,-10.3923,0;8,-5.1962,0;7,-6.9282,0;7.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;8.067,-4.0801,0;8.933,-4.5801,0;5.067,-9.2763,0;5.933,-9.7763,0;6.933,-8.0442,0;6.067,-7.5442,0;9.433,-3.7141,0;5.567,-8.4103,0;9.933,-2.8481,0;9.067,-2.3481,0;6.866,-9.6603,0;9.75,-2.1651,0;
Duplicates	ChEBI183006_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p7.sdf