CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184210_s0_p0 (98937)

Formula C₂₆H₅₂NO₉P

MW 553.67

InChIKey JRLGKCGUDLONSO-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 31

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 3.42

logP 6.178

PSA 175.42

MR 146.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.27169

PM7_Total_Energy_ev -6920.51496

PM7_Electronic_Energy_ev -70723.43262

PM7_Dipole_Debye 5.13139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 552.51

PM7_COSMO_Volue_cubic_ang 727.42

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 2.9595955293125265

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

SMILES C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C26H52NO9P/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/h23-24,28H,2-22,27H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C26H52NO9P/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/h23-24,28H,2-22,27H2,1H3,(H,30,31)(H,32,33)/t23-,24+/m1/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,23,24,22,26,25,1,2,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:3,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,23,24,22,26,25,1,2,27,32,28,31,29,33,30,34,36,35,37/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s2s22;s23s24;s25;d1;d2;;s2;s26;;s1s23;s22;s24;d30s33s35s36;s3;s3;s3;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;s23;s24;s24;s25;s26;s27;s27;s31;s32;s33;/rC:;-1.0981,5.8301,0;13.7224,-10.2321,0;-.5,-.866,0;12.8564,-9.7321,0;-1,-1.7321,0;11.9904,-9.2321,0;-.134,-2.2321,0;11.1244,-8.7321,0;.7321,-2.7321,0;10.2583,-8.2321,0;1.5981,-3.2321,0;9.3923,-7.7321,0;2.4641,-3.7321,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-.067,-1.116,0;-.933,-.616,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;-.799,2.8481,0;3.299,4.9462,0;

Duplicates ChEBI184210_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184210_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184210_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184210_s0_p0.sdf

Formula	C₂₆H₅₂NO₉P
MW	553.67
InChIKey	JRLGKCGUDLONSO-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	31
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	3.42
logP	6.178
PSA	175.42
MR	146.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.27169
PM7_Total_Energy_ev	-6920.51496
PM7_Electronic_Energy_ev	-70723.43262
PM7_Dipole_Debye	5.13139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	552.51
PM7_COSMO_Volue_cubic_ang	727.42
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	2.9595955293125265
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-icosanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C26H52NO9P/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/h23-24,28H,2-22,27H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C26H52NO9P/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/h23-24,28H,2-22,27H2,1H3,(H,30,31)(H,32,33)/t23-,24+/m1/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,23,24,22,26,25,1,2,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:3,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,23,24,22,26,25,1,2,27,32,28,31,29,33,30,34,36,35,37/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s2s22;s23s24;s25;d1;d2;;s2;s26;;s1s23;s22;s24;d30s33s35s36;s3;s3;s3;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;s23;s24;s24;s25;s26;s27;s27;s31;s32;s33;/rC:;-1.0981,5.8301,0;13.7224,-10.2321,0;-.5,-.866,0;12.8564,-9.7321,0;-1,-1.7321,0;11.9904,-9.2321,0;-.134,-2.2321,0;11.1244,-8.7321,0;.7321,-2.7321,0;10.2583,-8.2321,0;1.5981,-3.2321,0;9.3923,-7.7321,0;2.4641,-3.7321,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-.067,-1.116,0;-.933,-.616,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;-.799,2.8481,0;3.299,4.9462,0;
Duplicates	ChEBI184210_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184210_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184210_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184210_s0_p0.sdf