CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184706_s0_p0 (99402)

Formula C₂₆H₄₈NO₉P

MW 549.64

InChIKey ZLBMVWNMXQYAGW-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 84

Rotat_Bonds 29

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 1.7

logP 5.73

PSA 175.42

MR 145.069

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.34772

PM7_Total_Energy_ev -6865.06239

PM7_Electronic_Energy_ev -72702.08918

PM7_Dipole_Debye 3.44606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 490.37

PM7_COSMO_Volue_cubic_ang 744.25

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 3.086113734761308

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

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

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

InChI 1/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-/t23-,24+/m1/s1

AuxInfo 1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,20,18,15,11,23,24,22,26,25,5,6,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,20,18,15,11,23,24,22,26,25,5,6,27,32,28,31,29,33,30,34,36,35,37/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19s20;;;;s6s22;s23s24;s25;d5;d6;;s6;s26;;s5s23;s22;s24;d30s33s35s36;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;s26;s27;s27;s31;s32;s33;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.5,11.2583,0;-11.0981,13.2224,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5,10.3923,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-4.5,9.5263,0;1,-3.4641,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;-10.732,14.5885,0;-7,12.1244,0;-8,13.8564,0;-11.5981,14.0885,0;-7.5,12.9904,0;-12.4641,13.5885,0;-5,12.1244,0;-11.5981,12.3564,0;-9.5,16.4545,0;-10.0981,13.2224,0;-8.366,12.4904,0;-8.134,16.0885,0;-6.5,11.2583,0;-9.866,15.0885,0;-8.5,14.7224,0;-9,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;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;-1.433,3.2141,0;-.567,3.7141,0;-4.567,10.6423,0;-5.433,10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;-10.982,15.0215,0;-10.482,14.1555,0;-6.567,12.3744,0;-7.433,11.8744,0;-8.433,13.6064,0;-7.567,14.1064,0;-11.8481,14.5215,0;-7.067,13.2404,0;-12.4641,13.0885,0;-12.8971,13.8385,0;-9.8481,12.7894,0;-8.366,11.9904,0;-8.134,16.5885,0;

Duplicates ChEBI184706_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p0.sdf

Formula	C₂₆H₄₈NO₉P
MW	549.64
InChIKey	ZLBMVWNMXQYAGW-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	84
Rotat_Bonds	29
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	1.7
logP	5.73
PSA	175.42
MR	145.069
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.34772
PM7_Total_Energy_ev	-6865.06239
PM7_Electronic_Energy_ev	-72702.08918
PM7_Dipole_Debye	3.44606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	490.37
PM7_COSMO_Volue_cubic_ang	744.25
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	3.086113734761308
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCC/C=CC/C=C/CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-/t23-,24+/m1/s1
AuxInfo	1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,20,18,15,11,23,24,22,26,25,5,6,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,20,18,15,11,23,24,22,26,25,5,6,27,32,28,31,29,33,30,34,36,35,37/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19s20;;;;s6s22;s23s24;s25;d5;d6;;s6;s26;;s5s23;s22;s24;d30s33s35s36;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;s26;s27;s27;s31;s32;s33;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.5,11.2583,0;-11.0981,13.2224,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5,10.3923,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-4.5,9.5263,0;1,-3.4641,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;-10.732,14.5885,0;-7,12.1244,0;-8,13.8564,0;-11.5981,14.0885,0;-7.5,12.9904,0;-12.4641,13.5885,0;-5,12.1244,0;-11.5981,12.3564,0;-9.5,16.4545,0;-10.0981,13.2224,0;-8.366,12.4904,0;-8.134,16.0885,0;-6.5,11.2583,0;-9.866,15.0885,0;-8.5,14.7224,0;-9,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;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;-1.433,3.2141,0;-.567,3.7141,0;-4.567,10.6423,0;-5.433,10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;-10.982,15.0215,0;-10.482,14.1555,0;-6.567,12.3744,0;-7.433,11.8744,0;-8.433,13.6064,0;-7.567,14.1064,0;-11.8481,14.5215,0;-7.067,13.2404,0;-12.4641,13.0885,0;-12.8971,13.8385,0;-9.8481,12.7894,0;-8.366,11.9904,0;-8.134,16.5885,0;
Duplicates	ChEBI184706_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p0.sdf