CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184277_s0_p0 (99014)

Formula C₂₆H₅₀NO₉P

MW 551.66

InChIKey WQWSUENXYNSINA-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 30

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 2.36

logP 5.954

PSA 175.42

MR 145.543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.01039

PM7_Total_Energy_ev -6892.77569

PM7_Electronic_Energy_ev -69012.43492

PM7_Dipole_Debye 3.49317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 541.34

PM7_COSMO_Volue_cubic_ang 766.05

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 3.0292826775214836

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C26H50NO9P/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/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C26H50NO9P/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/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24+/m1/s1

AuxInfo 1/1/N:5,9,13,17,18,14,10,6,1,2,7,11,15,19,21,20,16,12,8,23,24,22,26,25,3,4,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:5,9,13,17,18,14,10,6,1,2,7,11,15,19,21,20,16,12,8,23,24,22,26,25,3,4,27,32,28,31,29,33,30,34,36,35,37/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s19s20;;;;s4s22;s23s24;s25;d3;d4;;s4;s26;;s3s23;s22;s24;d30s33s35s36;s1;s2;s5;s5;s5;s6;s6;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;s26;s27;s27;s31;s32;s33;/rC:;-.5,-.866,0;4.5,-9.5263,0;10.0981,-11.4904,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;9.732,-12.8564,0;6,-10.3923,0;7,-12.1244,0;10.5981,-12.3564,0;6.5,-11.2583,0;11.4641,-11.8564,0;4,-10.3923,0;10.5981,-10.6244,0;8.5,-14.7224,0;9.0981,-11.4904,0;7.366,-10.7583,0;7.134,-14.3564,0;5.5,-9.5263,0;8.866,-13.3564,0;7.5,-12.9904,0;8,-13.8564,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;9.982,-13.2894,0;9.482,-12.4234,0;5.567,-10.6423,0;6.433,-10.1423,0;7.433,-11.8744,0;6.567,-12.3744,0;10.8481,-12.7894,0;6.067,-11.5083,0;11.4641,-11.3564,0;11.8971,-12.1064,0;8.8481,-11.0574,0;7.366,-10.2583,0;7.134,-14.8564,0;

Duplicates ChEBI184277_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p0.sdf

Formula	C₂₆H₅₀NO₉P
MW	551.66
InChIKey	WQWSUENXYNSINA-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	30
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	2.36
logP	5.954
PSA	175.42
MR	145.543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.01039
PM7_Total_Energy_ev	-6892.77569
PM7_Electronic_Energy_ev	-69012.43492
PM7_Dipole_Debye	3.49317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	541.34
PM7_COSMO_Volue_cubic_ang	766.05
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	3.0292826775214836
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C26H50NO9P/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/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C26H50NO9P/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/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24+/m1/s1
AuxInfo	1/1/N:5,9,13,17,18,14,10,6,1,2,7,11,15,19,21,20,16,12,8,23,24,22,26,25,3,4,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:5,9,13,17,18,14,10,6,1,2,7,11,15,19,21,20,16,12,8,23,24,22,26,25,3,4,27,32,28,31,29,33,30,34,36,35,37/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s19s20;;;;s4s22;s23s24;s25;d3;d4;;s4;s26;;s3s23;s22;s24;d30s33s35s36;s1;s2;s5;s5;s5;s6;s6;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;s26;s27;s27;s31;s32;s33;/rC:;-.5,-.866,0;4.5,-9.5263,0;10.0981,-11.4904,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;9.732,-12.8564,0;6,-10.3923,0;7,-12.1244,0;10.5981,-12.3564,0;6.5,-11.2583,0;11.4641,-11.8564,0;4,-10.3923,0;10.5981,-10.6244,0;8.5,-14.7224,0;9.0981,-11.4904,0;7.366,-10.7583,0;7.134,-14.3564,0;5.5,-9.5263,0;8.866,-13.3564,0;7.5,-12.9904,0;8,-13.8564,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;9.982,-13.2894,0;9.482,-12.4234,0;5.567,-10.6423,0;6.433,-10.1423,0;7.433,-11.8744,0;6.567,-12.3744,0;10.8481,-12.7894,0;6.067,-11.5083,0;11.4641,-11.3564,0;11.8971,-12.1064,0;8.8481,-11.0574,0;7.366,-10.2583,0;7.134,-14.8564,0;
Duplicates	ChEBI184277_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p0.sdf