CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184125_s0_p0 (98848)

Formula C₂₂H₄₄NO₉P

MW 497.56

InChIKey XIVOBOJQPNEUSC-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 27

Unbranched_Chain 15

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 0

XLogP3 0

XLogP 1.44

logP 4.6176

PSA 175.42

MR 126.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.39045

PM7_Total_Energy_ev -6320.6912

PM7_Electronic_Energy_ev -59106.67851

PM7_Dipole_Debye 3.26712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 504.04

PM7_COSMO_Volue_cubic_ang 638.49

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 2.9249383110032703

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

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

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

InChI 1/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/t19-,20+/m1/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,19,20,18,22,21,1,2,23,28,24,25,27,26,29,30,32,31,33/E:(26,27)(28,29)/F:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,19,20,18,22,21,1,2,23,28,24,27,25,29,26,30,32,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;;;s2s18;s19s20;s21;d1;d2;;s2;s22;;s1s19;s18;s20;d26s29s31s32;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;s22;s23;s23;s27;s28;s29;/rC:;-1.0981,5.8301,0;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.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 ChEBI184125_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184125_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184125_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184125_s0_p0.sdf

Formula	C₂₂H₄₄NO₉P
MW	497.56
InChIKey	XIVOBOJQPNEUSC-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	27
Unbranched_Chain	15
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	0
XLogP3	0
XLogP	1.44
logP	4.6176
PSA	175.42
MR	126.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.39045
PM7_Total_Energy_ev	-6320.6912
PM7_Electronic_Energy_ev	-59106.67851
PM7_Dipole_Debye	3.26712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	504.04
PM7_COSMO_Volue_cubic_ang	638.49
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	2.9249383110032703
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/t19-,20+/m1/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,19,20,18,22,21,1,2,23,28,24,25,27,26,29,30,32,31,33/E:(26,27)(28,29)/F:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,19,20,18,22,21,1,2,23,28,24,27,25,29,26,30,32,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;;;s2s18;s19s20;s21;d1;d2;;s2;s22;;s1s19;s18;s20;d26s29s31s32;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;s22;s23;s23;s27;s28;s29;/rC:;-1.0981,5.8301,0;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.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	ChEBI184125_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184125_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184125_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184125_s0_p0.sdf