CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184271_s0_p0 (99006)

Formula C₂₄H₄₈NO₈P

MW 509.62

InChIKey HKSNQYPDFLKXEB-CATZCVBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 28

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 5.9948

PSA 158.35

MR 135.729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.89782

PM7_Total_Energy_ev -6324.1502

PM7_Electronic_Energy_ev -60918.37565

PM7_Dipole_Debye 2.86881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 532.75

PM7_COSMO_Volue_cubic_ang 657.46

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 3.085231972988843

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-1-enoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=COCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/b18-17-/t22-,23+/m1/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,1,2,21,22,20,24,23,3,25,29,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,1,2,21,22,20,24,23,3,25,29,28,26,30,27,31,33,32,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;s3s20;s21s22;s23;d3;;s3;s24;;s2s21;s20;s22;d27s30s32s33;s1;s2;s4;s4;s4;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;s24;s25;s25;s28;s29;s30;/rC:;-.5,-.866,0;.5981,-6.6962,0;-8,13.8564,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-.134,-3.9641,0;-3.366,-5.5622,0;0,-1.7321,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;.299,-3.7141,0;-3.799,-5.8122,0;

Duplicates ChEBI184271_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p0.sdf

Formula	C₂₄H₄₈NO₈P
MW	509.62
InChIKey	HKSNQYPDFLKXEB-CATZCVBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	28
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	5.9948
PSA	158.35
MR	135.729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.89782
PM7_Total_Energy_ev	-6324.1502
PM7_Electronic_Energy_ev	-60918.37565
PM7_Dipole_Debye	2.86881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	532.75
PM7_COSMO_Volue_cubic_ang	657.46
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	3.085231972988843
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-1-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=COCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/b18-17-/t22-,23+/m1/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,1,2,21,22,20,24,23,3,25,29,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,1,2,21,22,20,24,23,3,25,29,28,26,30,27,31,33,32,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;s3s20;s21s22;s23;d3;;s3;s24;;s2s21;s20;s22;d27s30s32s33;s1;s2;s4;s4;s4;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;s24;s25;s25;s28;s29;s30;/rC:;-.5,-.866,0;.5981,-6.6962,0;-8,13.8564,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-.134,-3.9641,0;-3.366,-5.5622,0;0,-1.7321,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;.299,-3.7141,0;-3.799,-5.8122,0;
Duplicates	ChEBI184271_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p0.sdf