CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184158_s0_p7 (98887)

Formula C₂₆H₄₅NO₉P

MW 546.62

InChIKey FTZJCZOBXWCRPG-GDJBYWCTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 84

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 28

Unbranched_Chain 19

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 1.09

logP 4.0889

PSA 177.04

MR 145.853

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.63034

PM7_Total_Energy_ev -6825.40065

PM7_Electronic_Energy_ev -70021.19169

PM7_Dipole_Debye 21.38993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.216

PM7_LUMO_Energy_ev 2.429

PM7_COSMO_Area_square_ang 504.44

PM7_COSMO_Volue_cubic_ang 722.57

PM7_Electron_Affinity_ev -2.429

PM7_Ionization_Energy_ev 6.216

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -1.8935

PM7_Electronigativity_ev 1.8935

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 0.41473016194331985

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C26H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,23-24,28H,2-5,8,11,14-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/fC26H45NO9P/h27H/q-1

InChI_3D 1S/C26H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,23-24,28H,2-5,8,11,14-22,27H2,1H3,(H,30,31)(H,32,33)/p+1/b7-6-,10-9-,13-12-/t23-,24+/m1/s1

AuxInfo 1/1/N:9,15,19,16,12,5,3,10,1,2,11,4,6,13,17,20,21,18,14,23,24,22,26,25,7,8,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s9;s12;s13;s14;s15s16;s17;s18s20;;;;s8s22;s23s24;s25;d7;d8;;s8;s26;;s7s23;s22;s24;d30s33s35s36;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;s23;s24;s24;s25;s26;s27;s27;s32;s27;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-7,-3.4641,0;-15.5,-3.5981,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;-6,-3.4641,0;3.5,2.5981,0;1.5,2.5981,0;-2,-3.4641,0;-5,-3.4641,0;2.5,2.5981,0;-3,-3.4641,0;-4,-3.4641,0;-14.5,-2.5981,0;-8.5,-2.5981,0;-10.5,-2.5981,0;-15.5,-2.5981,0;-9.5,-2.5981,0;-16.5,-2.5981,0;-7.5,-4.3301,0;-14.634,-4.0981,0;-12.5,-1.5981,0;-16.366,-4.0981,0;-9.5,-1.5981,0;-12.5,-3.5981,0;-7.5,-2.5981,0;-13.5,-2.5981,0;-11.5,-2.5981,0;-12.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;2.5,3.0981,0;2.5,2.0981,0;-3,-2.9641,0;-3,-3.9641,0;-4,-3.9641,0;-4,-2.9641,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-15.5,-2.0981,0;-9.5,-3.0981,0;-16.5,-2.0981,0;-16.5,-3.0981,0;-9.067,-1.3481,0;-17,-2.5981,0;

Duplicates ChEBI184158_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p7.sdf

Formula	C₂₆H₄₅NO₉P
MW	546.62
InChIKey	FTZJCZOBXWCRPG-GDJBYWCTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	84
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	28
Unbranched_Chain	19
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	1.09
logP	4.0889
PSA	177.04
MR	145.853
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.63034
PM7_Total_Energy_ev	-6825.40065
PM7_Electronic_Energy_ev	-70021.19169
PM7_Dipole_Debye	21.38993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.216
PM7_LUMO_Energy_ev	2.429
PM7_COSMO_Area_square_ang	504.44
PM7_COSMO_Volue_cubic_ang	722.57
PM7_Electron_Affinity_ev	-2.429
PM7_Ionization_Energy_ev	6.216
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-1.8935
PM7_Electronigativity_ev	1.8935
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	0.41473016194331985
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C26H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,23-24,28H,2-5,8,11,14-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/fC26H45NO9P/h27H/q-1
InChI_3D	1S/C26H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,23-24,28H,2-5,8,11,14-22,27H2,1H3,(H,30,31)(H,32,33)/p+1/b7-6-,10-9-,13-12-/t23-,24+/m1/s1
AuxInfo	1/1/N:9,15,19,16,12,5,3,10,1,2,11,4,6,13,17,20,21,18,14,23,24,22,26,25,7,8,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s9;s12;s13;s14;s15s16;s17;s18s20;;;;s8s22;s23s24;s25;d7;d8;;s8;s26;;s7s23;s22;s24;d30s33s35s36;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;s23;s24;s24;s25;s26;s27;s27;s32;s27;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-7,-3.4641,0;-15.5,-3.5981,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;-6,-3.4641,0;3.5,2.5981,0;1.5,2.5981,0;-2,-3.4641,0;-5,-3.4641,0;2.5,2.5981,0;-3,-3.4641,0;-4,-3.4641,0;-14.5,-2.5981,0;-8.5,-2.5981,0;-10.5,-2.5981,0;-15.5,-2.5981,0;-9.5,-2.5981,0;-16.5,-2.5981,0;-7.5,-4.3301,0;-14.634,-4.0981,0;-12.5,-1.5981,0;-16.366,-4.0981,0;-9.5,-1.5981,0;-12.5,-3.5981,0;-7.5,-2.5981,0;-13.5,-2.5981,0;-11.5,-2.5981,0;-12.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;2.5,3.0981,0;2.5,2.0981,0;-3,-2.9641,0;-3,-3.9641,0;-4,-3.9641,0;-4,-2.9641,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-15.5,-2.0981,0;-9.5,-3.0981,0;-16.5,-2.0981,0;-16.5,-3.0981,0;-9.067,-1.3481,0;-17,-2.5981,0;
Duplicates	ChEBI184158_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p7.sdf