CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184158_s0_p0 (98886)

Formula C₂₆H₄₆NO₉P

MW 547.62

InChIKey FTZJCZOBXWCRPG-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 28

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.05

logP 5.506

PSA 175.42

MR 144.595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.35625

PM7_Total_Energy_ev -6837.30581

PM7_Electronic_Energy_ev -68966.32262

PM7_Dipole_Debye 4.35075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 514.37

PM7_COSMO_Volue_cubic_ang 717.67

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 3.040479732751873

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

SMILES C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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)N)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)/f/h30,32H

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)/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:9,15,19,16,12,5,3,10,1,2,11,4,6,13,17,20,21,18,14,23,24,22,26,25,7,8,27,32,28,31,29,33,30,34,36,35,37/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;9.0981,-11.4904,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;8.732,-12.8564,0;5,-10.3923,0;6,-12.1244,0;9.5981,-12.3564,0;5.5,-11.2583,0;10.4641,-11.8564,0;3,-10.3923,0;9.5981,-10.6244,0;7.5,-14.7224,0;8.0981,-11.4904,0;6.366,-10.7583,0;6.134,-14.3564,0;4.5,-9.5263,0;7.866,-13.3564,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;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;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;8.982,-13.2894,0;8.482,-12.4234,0;4.567,-10.6423,0;5.433,-10.1423,0;6.433,-11.8744,0;5.567,-12.3744,0;9.8481,-12.7894,0;5.067,-11.5083,0;10.4641,-11.3564,0;10.8971,-12.1064,0;7.8481,-11.0574,0;6.366,-10.2583,0;6.134,-14.8564,0;

Duplicates ChEBI184158_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p0.sdf

Formula	C₂₆H₄₆NO₉P
MW	547.62
InChIKey	FTZJCZOBXWCRPG-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	28
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.05
logP	5.506
PSA	175.42
MR	144.595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.35625
PM7_Total_Energy_ev	-6837.30581
PM7_Electronic_Energy_ev	-68966.32262
PM7_Dipole_Debye	4.35075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	514.37
PM7_COSMO_Volue_cubic_ang	717.67
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	3.040479732751873
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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)N)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)/f/h30,32H
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)/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:9,15,19,16,12,5,3,10,1,2,11,4,6,13,17,20,21,18,14,23,24,22,26,25,7,8,27,32,28,31,29,33,30,34,36,35,37/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;9.0981,-11.4904,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;8.732,-12.8564,0;5,-10.3923,0;6,-12.1244,0;9.5981,-12.3564,0;5.5,-11.2583,0;10.4641,-11.8564,0;3,-10.3923,0;9.5981,-10.6244,0;7.5,-14.7224,0;8.0981,-11.4904,0;6.366,-10.7583,0;6.134,-14.3564,0;4.5,-9.5263,0;7.866,-13.3564,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;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;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;8.982,-13.2894,0;8.482,-12.4234,0;4.567,-10.6423,0;5.433,-10.1423,0;6.433,-11.8744,0;5.567,-12.3744,0;9.8481,-12.7894,0;5.067,-11.5083,0;10.4641,-11.3564,0;10.8971,-12.1064,0;7.8481,-11.0574,0;6.366,-10.2583,0;6.134,-14.8564,0;
Duplicates	ChEBI184158_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184158_s0_p0.sdf