CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184141_s0_p0 (98865)

Formula C₂₈H₄₈NO₉P

MW 573.66

InChIKey JTHCCKGEGXLBGO-RPGFEBOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 29

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 1.38

logP 6.0622

PSA 175.42

MR 153.735

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.40334

PM7_Total_Energy_ev -7109.46764

PM7_Electronic_Energy_ev -79243.31155

PM7_Dipole_Debye 1.78428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 481.59

PM7_COSMO_Volue_cubic_ang 747.7

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.8429557940904893

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

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

InChI 1/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/b7-6-,10-9-,13-12-,16-15-/t25-,26+/m1/s1

AuxInfo 1/1/N:11,18,22,19,15,7,5,13,3,1,12,2,4,14,6,8,16,20,23,21,17,25,26,24,28,27,9,10,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:11,18,22,19,15,7,5,13,3,1,12,2,4,14,6,8,16,20,23,21,17,25,26,24,28,27,9,10,29,34,30,33,31,35,32,36,38,37,39/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s15;s16;s17;s18s19;s20s21;;;;s10s24;s25s26;s27;d9;d10;;s10;s28;;s9s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4,10.3923,0;-9.5981,12.3564,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-2,-3.4641,0;-2,6.9282,0;-3,8.6603,0;-1.5,-4.3301,0;-2.5,7.7942,0;-9.232,13.7224,0;-5.5,11.2583,0;-6.5,12.9904,0;-10.0981,13.2224,0;-6,12.1244,0;-10.9641,12.7224,0;-3.5,11.2583,0;-10.0981,11.4904,0;-8,15.5885,0;-8.5981,12.3564,0;-6.866,11.6244,0;-6.634,15.2224,0;-5,10.3923,0;-8.366,14.2224,0;-7,13.8564,0;-7.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-9.482,14.1555,0;-8.982,13.2894,0;-5.067,11.5083,0;-5.933,11.0083,0;-6.933,12.7404,0;-6.067,13.2404,0;-10.3481,13.6555,0;-5.567,12.3744,0;-10.9641,12.2224,0;-11.3971,12.9724,0;-8.3481,11.9234,0;-6.866,11.1244,0;-6.634,15.7224,0;

Duplicates ChEBI184141_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p0.sdf

Formula	C₂₈H₄₈NO₉P
MW	573.66
InChIKey	JTHCCKGEGXLBGO-RPGFEBOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	29
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	1.38
logP	6.0622
PSA	175.42
MR	153.735
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.40334
PM7_Total_Energy_ev	-7109.46764
PM7_Electronic_Energy_ev	-79243.31155
PM7_Dipole_Debye	1.78428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	481.59
PM7_COSMO_Volue_cubic_ang	747.7
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.8429557940904893
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/b7-6-,10-9-,13-12-,16-15-/t25-,26+/m1/s1
AuxInfo	1/1/N:11,18,22,19,15,7,5,13,3,1,12,2,4,14,6,8,16,20,23,21,17,25,26,24,28,27,9,10,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:11,18,22,19,15,7,5,13,3,1,12,2,4,14,6,8,16,20,23,21,17,25,26,24,28,27,9,10,29,34,30,33,31,35,32,36,38,37,39/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s15;s16;s17;s18s19;s20s21;;;;s10s24;s25s26;s27;d9;d10;;s10;s28;;s9s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4,10.3923,0;-9.5981,12.3564,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-2,-3.4641,0;-2,6.9282,0;-3,8.6603,0;-1.5,-4.3301,0;-2.5,7.7942,0;-9.232,13.7224,0;-5.5,11.2583,0;-6.5,12.9904,0;-10.0981,13.2224,0;-6,12.1244,0;-10.9641,12.7224,0;-3.5,11.2583,0;-10.0981,11.4904,0;-8,15.5885,0;-8.5981,12.3564,0;-6.866,11.6244,0;-6.634,15.2224,0;-5,10.3923,0;-8.366,14.2224,0;-7,13.8564,0;-7.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-9.482,14.1555,0;-8.982,13.2894,0;-5.067,11.5083,0;-5.933,11.0083,0;-6.933,12.7404,0;-6.067,13.2404,0;-10.3481,13.6555,0;-5.567,12.3744,0;-10.9641,12.2224,0;-11.3971,12.9724,0;-8.3481,11.9234,0;-6.866,11.1244,0;-6.634,15.7224,0;
Duplicates	ChEBI184141_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p0.sdf