CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184165_s0_p0 (98896)

Formula C₂₈H₅₂NO₉P

MW 577.69

InChIKey DSUKBLPUEMZQIX-RPGFEBOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 31

Unbranched_Chain 21

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 2.69

logP 6.5102

PSA 175.42

MR 154.683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.44379

PM7_Total_Energy_ev -7164.88334

PM7_Electronic_Energy_ev -78459.16565

PM7_Dipole_Debye 0.99025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 530.21

PM7_COSMO_Volue_cubic_ang 777.33

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 3.0143568658759126

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/b7-6-,10-9-/t25-,26+/m1/s1

AuxInfo 1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,23,22,20,18,15,11,25,26,24,28,27,5,6,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,23,22,20,18,15,11,25,26,24,28,27,5,6,29,34,30,33,31,35,32,36,38,37,39/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s21s22;;;;s6s24;s25s26;s27;d5;d6;;s6;s28;;s5s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s7;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;s29;s29;s33;s34;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;17,-2.2679,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;8.5,2.5981,0;3.5,2.5981,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;17,-.2679,0;13,1.7321,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;18,-1.2679,0;12,3.4641,0;17.866,-2.7679,0;18,1.7321,0;16.134,-2.7679,0;14,.7321,0;17,2.7321,0;12,1.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;17.5,-.2679,0;16.5,-.2679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;18.25,-1.701,0;18.25,-.8349,0;16.134,-3.2679,0;13.567,.4821,0;17.433,2.9821,0;

Duplicates ChEBI184165_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p0.sdf

Formula	C₂₈H₅₂NO₉P
MW	577.69
InChIKey	DSUKBLPUEMZQIX-RPGFEBOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	31
Unbranched_Chain	21
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	2.69
logP	6.5102
PSA	175.42
MR	154.683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.44379
PM7_Total_Energy_ev	-7164.88334
PM7_Electronic_Energy_ev	-78459.16565
PM7_Dipole_Debye	0.99025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	530.21
PM7_COSMO_Volue_cubic_ang	777.33
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	3.0143568658759126
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/b7-6-,10-9-/t25-,26+/m1/s1
AuxInfo	1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,23,22,20,18,15,11,25,26,24,28,27,5,6,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,23,22,20,18,15,11,25,26,24,28,27,5,6,29,34,30,33,31,35,32,36,38,37,39/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s21s22;;;;s6s24;s25s26;s27;d5;d6;;s6;s28;;s5s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s7;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;s29;s29;s33;s34;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;17,-2.2679,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;8.5,2.5981,0;3.5,2.5981,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;17,-.2679,0;13,1.7321,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;18,-1.2679,0;12,3.4641,0;17.866,-2.7679,0;18,1.7321,0;16.134,-2.7679,0;14,.7321,0;17,2.7321,0;12,1.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;17.5,-.2679,0;16.5,-.2679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;18.25,-1.701,0;18.25,-.8349,0;16.134,-3.2679,0;13.567,.4821,0;17.433,2.9821,0;
Duplicates	ChEBI184165_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p0.sdf