CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180642_s0_p7 (96444)

Formula C₂₈H₅₃NO₉P

MW 578.7

InChIKey UVRWNZBXLMSZFS-DKKPIWSONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 94

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 32

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.39

logP 5.3171

PSA 177.04

MR 156.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -585.32638

PM7_Total_Energy_ev -7181.36589

PM7_Electronic_Energy_ev -78285.30443

PM7_Dipole_Debye 18.00896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.001

PM7_LUMO_Energy_ev 2.747

PM7_COSMO_Area_square_ang 536.48

PM7_COSMO_Volue_cubic_ang 762.4

PM7_Electron_Affinity_ev -2.747

PM7_Ionization_Energy_ev 6.001

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -1.627

PM7_Electronigativity_ev 1.627

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 0.3025981938728852

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C28H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h11-12,25-26,30H,2-10,13-24,29H2,1H3,(H,32,33)(H,34,35)/p-1/fC28H53NO9P/h29H/q-1

InChI_3D 1S/C28H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h11-12,25-26,30H,2-10,13-24,29H2,1H3,(H,32,33)(H,34,35)/p+1/b12-11-/t25-,26+/m1/s1

AuxInfo 1/1/N:5,9,13,17,21,23,19,15,11,7,2,1,6,10,14,18,22,20,16,12,8,25,26,24,28,27,3,4,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;;;;s4s24;s25s26;s27;d3;d4;;s4;s28;;s3s25;s24;s26;d32s35s37s38;s1;s2;s5;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;s25;s26;s26;s27;s28;s29;s29;s34;s29;/rC:;-.5,-.866,0;-5,8.6603,0;-9.134,1.2321,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-9.5,2.5981,0;-6.5,7.7942,0;-7.5,6.0622,0;-10,1.7321,0;-7,6.9282,0;-10.5,.866,0;-4.5,9.5263,0;-8.2679,1.7321,0;-9.366,4.8301,0;-9.134,.2321,0;-7.866,7.4282,0;-7.634,3.8301,0;-6,8.6603,0;-9,3.4641,0;-8,5.1962,0;-8.5,4.3301,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-9.067,2.3481,0;-9.933,2.8481,0;-6.067,7.5442,0;-6.933,8.0442,0;-7.933,6.3122,0;-7.067,5.8122,0;-10.433,1.9821,0;-6.567,6.6782,0;-10.933,1.116,0;-10.067,.616,0;-7.866,7.9282,0;-10.75,.433,0;

Duplicates ChEBI180642_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180642_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180642_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180642_s0_p7.sdf

Formula	C₂₈H₅₃NO₉P
MW	578.7
InChIKey	UVRWNZBXLMSZFS-DKKPIWSONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	94
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	32
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.39
logP	5.3171
PSA	177.04
MR	156.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-585.32638
PM7_Total_Energy_ev	-7181.36589
PM7_Electronic_Energy_ev	-78285.30443
PM7_Dipole_Debye	18.00896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.001
PM7_LUMO_Energy_ev	2.747
PM7_COSMO_Area_square_ang	536.48
PM7_COSMO_Volue_cubic_ang	762.4
PM7_Electron_Affinity_ev	-2.747
PM7_Ionization_Energy_ev	6.001
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-1.627
PM7_Electronigativity_ev	1.627
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	0.3025981938728852
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C28H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h11-12,25-26,30H,2-10,13-24,29H2,1H3,(H,32,33)(H,34,35)/p-1/fC28H53NO9P/h29H/q-1
InChI_3D	1S/C28H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h11-12,25-26,30H,2-10,13-24,29H2,1H3,(H,32,33)(H,34,35)/p+1/b12-11-/t25-,26+/m1/s1
AuxInfo	1/1/N:5,9,13,17,21,23,19,15,11,7,2,1,6,10,14,18,22,20,16,12,8,25,26,24,28,27,3,4,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;;;;s4s24;s25s26;s27;d3;d4;;s4;s28;;s3s25;s24;s26;d32s35s37s38;s1;s2;s5;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;s25;s26;s26;s27;s28;s29;s29;s34;s29;/rC:;-.5,-.866,0;-5,8.6603,0;-9.134,1.2321,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-9.5,2.5981,0;-6.5,7.7942,0;-7.5,6.0622,0;-10,1.7321,0;-7,6.9282,0;-10.5,.866,0;-4.5,9.5263,0;-8.2679,1.7321,0;-9.366,4.8301,0;-9.134,.2321,0;-7.866,7.4282,0;-7.634,3.8301,0;-6,8.6603,0;-9,3.4641,0;-8,5.1962,0;-8.5,4.3301,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-9.067,2.3481,0;-9.933,2.8481,0;-6.067,7.5442,0;-6.933,8.0442,0;-7.933,6.3122,0;-7.067,5.8122,0;-10.433,1.9821,0;-6.567,6.6782,0;-10.933,1.116,0;-10.067,.616,0;-7.866,7.9282,0;-10.75,.433,0;
Duplicates	ChEBI180642_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180642_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180642_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180642_s0_p7.sdf