CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185223_s0_p0 (99877)

Formula C₂₂H₄₆NO₉P

MW 499.58

InChIKey ONWARSQATAXALA-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 27

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 4.3258

PSA 167.58

MR 127.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.25503

PM7_Total_Energy_ev -6346.91755

PM7_Electronic_Energy_ev -56937.65966

PM7_Dipole_Debye 2.10775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 542.3

PM7_COSMO_Volue_cubic_ang 650.3

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 9.348

PM7_Global_Hardness_ev 4.674

PM7_Global_Softness_ev 0.2139495079161318

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -1.1685

PM7_Electrophilicity_ev 3.1286332905434318

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

SMILES C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCCC)OC)O)N)O

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

InChI 1/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,22,21,20,1,23,27,24,26,25,28,29,30,32,31,33/E:(25,26)(27,28)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,22,21,20,1,23,27,26,24,28,25,29,30,32,31,33/rA:79cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s1s16;s15s17;s18s19;s20;d1;;s1;s22;;s3s21;s17s18;s16;s19;d25s28s31s32;s2;s2;s2;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;s21;s22;s23;s23;s26;s27;s28;/rC:;-19.3205,6.5359,0;-7.0622,1.768,0;-18.4545,6.0359,0;-17.5885,5.5359,0;-16.7224,5.0359,0;-15.8564,4.5359,0;-14.9904,4.0359,0;-14.1244,3.5359,0;-13.2583,3.0359,0;-12.3923,2.5359,0;-11.5263,2.0359,0;-10.6603,1.5359,0;-9.7942,1.0359,0;-8.9282,.5359,0;-1,-1.7321,0;-7.1962,-.4641,0;-5.4641,-1.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-8.0622,.0359,0;-4.5981,-1.9641,0;.366,-1.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-4.0981,-1.0981,0;-2.5,-4.3301,0;-7.5622,.9019,0;-6.3301,-.9641,0;-1.5,-2.5981,0;-2.866,-2.9641,0;-2,-3.4641,0;-19.5705,6.1029,0;-19.0705,6.9689,0;-19.7535,6.7859,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-18.2045,6.4689,0;-18.7045,5.6029,0;-17.3385,5.9689,0;-17.8385,5.1029,0;-16.4724,5.4689,0;-16.9724,4.6029,0;-15.6064,4.9689,0;-16.1064,4.1029,0;-14.7404,4.4689,0;-15.2404,3.6029,0;-13.8744,3.9689,0;-14.3744,3.1029,0;-13.0083,3.4689,0;-13.5083,2.6029,0;-12.1423,2.9689,0;-12.6423,2.1029,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-9.5442,1.4689,0;-10.0442,.6029,0;-8.6782,.9689,0;-9.1782,.1029,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-.933,-.616,0;-8.3122,-.3971,0;-4.8481,-2.3971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-4.3481,-.6651,0;-2.25,-4.7631,0;

Duplicates ChEBI185223_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p0.sdf

Formula	C₂₂H₄₆NO₉P
MW	499.58
InChIKey	ONWARSQATAXALA-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	27
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	4.3258
PSA	167.58
MR	127.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.25503
PM7_Total_Energy_ev	-6346.91755
PM7_Electronic_Energy_ev	-56937.65966
PM7_Dipole_Debye	2.10775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	542.3
PM7_COSMO_Volue_cubic_ang	650.3
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	9.348
PM7_Global_Hardness_ev	4.674
PM7_Global_Softness_ev	0.2139495079161318
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-1.1685
PM7_Electrophilicity_ev	3.1286332905434318
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxypentadecoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCCC)OC)O)N)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,22,21,20,1,23,27,24,26,25,28,29,30,32,31,33/E:(25,26)(27,28)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,22,21,20,1,23,27,26,24,28,25,29,30,32,31,33/rA:79cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s1s16;s15s17;s18s19;s20;d1;;s1;s22;;s3s21;s17s18;s16;s19;d25s28s31s32;s2;s2;s2;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;s21;s22;s23;s23;s26;s27;s28;/rC:;-19.3205,6.5359,0;-7.0622,1.768,0;-18.4545,6.0359,0;-17.5885,5.5359,0;-16.7224,5.0359,0;-15.8564,4.5359,0;-14.9904,4.0359,0;-14.1244,3.5359,0;-13.2583,3.0359,0;-12.3923,2.5359,0;-11.5263,2.0359,0;-10.6603,1.5359,0;-9.7942,1.0359,0;-8.9282,.5359,0;-1,-1.7321,0;-7.1962,-.4641,0;-5.4641,-1.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-8.0622,.0359,0;-4.5981,-1.9641,0;.366,-1.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-4.0981,-1.0981,0;-2.5,-4.3301,0;-7.5622,.9019,0;-6.3301,-.9641,0;-1.5,-2.5981,0;-2.866,-2.9641,0;-2,-3.4641,0;-19.5705,6.1029,0;-19.0705,6.9689,0;-19.7535,6.7859,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-18.2045,6.4689,0;-18.7045,5.6029,0;-17.3385,5.9689,0;-17.8385,5.1029,0;-16.4724,5.4689,0;-16.9724,4.6029,0;-15.6064,4.9689,0;-16.1064,4.1029,0;-14.7404,4.4689,0;-15.2404,3.6029,0;-13.8744,3.9689,0;-14.3744,3.1029,0;-13.0083,3.4689,0;-13.5083,2.6029,0;-12.1423,2.9689,0;-12.6423,2.1029,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-9.5442,1.4689,0;-10.0442,.6029,0;-8.6782,.9689,0;-9.1782,.1029,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-.933,-.616,0;-8.3122,-.3971,0;-4.8481,-2.3971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-4.3481,-.6651,0;-2.25,-4.7631,0;
Duplicates	ChEBI185223_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p0.sdf