CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186365_s0_p7 (100903)

Formula C₂₄H₄₇NO₉P

MW 524.61

InChIKey VRCJKDPTMPAFIX-OZFHBQSANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 84

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 28

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.1

logP 3.4649

PSA 169.2

MR 138.072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -542.11118

PM7_Total_Energy_ev -6607.4763

PM7_Electronic_Energy_ev -64869.81612

PM7_Dipole_Debye 13.49487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.108

PM7_LUMO_Energy_ev 2.918

PM7_COSMO_Area_square_ang 535.8

PM7_COSMO_Volue_cubic_ang 700.53

PM7_Electron_Affinity_ev -2.918

PM7_Ionization_Energy_ev 6.108

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -1.595

PM7_Electronigativity_ev 1.595

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 0.2818551961001551

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyheptadec-6-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCC(COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)OC)CCCCCCCCCC

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

InChI 1/C24H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(31-2)19-32-17-21(26)18-33-35(29,30)34-20-23(25)24(27)28/h12-13,21-23,26H,3-11,14-20,25H2,1-2H3,(H,27,28)(H,29,30)/p-1/fC24H47NO9P/h25H/q-1

InChI_3D 1S/C24H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(31-2)19-32-17-21(26)18-33-35(29,30)34-20-23(25)24(27)28/h12-13,21-23,26H,3-11,14-20,25H2,1-2H3,(H,27,28)(H,29,30)/p+1/b13-12-/t21-,22+,23+/m1/s1

AuxInfo 1/1/N:4,5,8,11,13,15,16,14,12,9,6,1,2,7,10,17,20,21,19,18,24,23,22,3,25,29,26,28,27,30,31,32,34,33,35/E:(27,28)(29,30)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12;s13;s14s15;s10;;;;;s3s18;s17s19;s20s21;s22;d3;;s3;s24;;s5s23;s19s20;s18;s21;d27s30s33s34;s1;s2;s4;s4;s4;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;s23;s24;s25;s25;s29;s25;/rC:;-.5,-.866,0;-8.5,4.134,0;-5,8.6603,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-4.5,7.7942,0;-1,1.7321,0;-2.5,-.866,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;-3.5,-.866,0;-9.5,3.134,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-9.5,4.134,0;-4.5,-.866,0;-8.5,-.866,0;-9.5,5.134,0;-8,3.268,0;-10.5,1.134,0;-8,5,0;-8.5,-1.866,0;-8.5,1.134,0;-4.5,-1.866,0;-6.5,-.866,0;-9.5,2.134,0;-9.5,.134,0;-9.5,1.134,0;.5,0,0;-.25,-1.299,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-1.366,0;-3.5,-.366,0;-9,3.134,0;-10,3.134,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-10,-.866,0;-9.5,-1.366,0;-10,4.134,0;-4.5,-.366,0;-8.5,-.366,0;-10,5.134,0;-9,5.134,0;-8.067,-2.116,0;-9.5,5.634,0;

Duplicates ChEBI186365_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186365_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186365_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186365_s0_p7.sdf

Formula	C₂₄H₄₇NO₉P
MW	524.61
InChIKey	VRCJKDPTMPAFIX-OZFHBQSANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	84
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	28
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.1
logP	3.4649
PSA	169.2
MR	138.072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-542.11118
PM7_Total_Energy_ev	-6607.4763
PM7_Electronic_Energy_ev	-64869.81612
PM7_Dipole_Debye	13.49487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.108
PM7_LUMO_Energy_ev	2.918
PM7_COSMO_Area_square_ang	535.8
PM7_COSMO_Volue_cubic_ang	700.53
PM7_Electron_Affinity_ev	-2.918
PM7_Ionization_Energy_ev	6.108
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-1.595
PM7_Electronigativity_ev	1.595
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	0.2818551961001551
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyheptadec-6-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCC(COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)OC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC
InChI	1/C24H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(31-2)19-32-17-21(26)18-33-35(29,30)34-20-23(25)24(27)28/h12-13,21-23,26H,3-11,14-20,25H2,1-2H3,(H,27,28)(H,29,30)/p-1/fC24H47NO9P/h25H/q-1
InChI_3D	1S/C24H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(31-2)19-32-17-21(26)18-33-35(29,30)34-20-23(25)24(27)28/h12-13,21-23,26H,3-11,14-20,25H2,1-2H3,(H,27,28)(H,29,30)/p+1/b13-12-/t21-,22+,23+/m1/s1
AuxInfo	1/1/N:4,5,8,11,13,15,16,14,12,9,6,1,2,7,10,17,20,21,19,18,24,23,22,3,25,29,26,28,27,30,31,32,34,33,35/E:(27,28)(29,30)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12;s13;s14s15;s10;;;;;s3s18;s17s19;s20s21;s22;d3;;s3;s24;;s5s23;s19s20;s18;s21;d27s30s33s34;s1;s2;s4;s4;s4;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;s23;s24;s25;s25;s29;s25;/rC:;-.5,-.866,0;-8.5,4.134,0;-5,8.6603,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-4.5,7.7942,0;-1,1.7321,0;-2.5,-.866,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;-3.5,-.866,0;-9.5,3.134,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-9.5,4.134,0;-4.5,-.866,0;-8.5,-.866,0;-9.5,5.134,0;-8,3.268,0;-10.5,1.134,0;-8,5,0;-8.5,-1.866,0;-8.5,1.134,0;-4.5,-1.866,0;-6.5,-.866,0;-9.5,2.134,0;-9.5,.134,0;-9.5,1.134,0;.5,0,0;-.25,-1.299,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-1.366,0;-3.5,-.366,0;-9,3.134,0;-10,3.134,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-10,-.866,0;-9.5,-1.366,0;-10,4.134,0;-4.5,-.366,0;-8.5,-.366,0;-10,5.134,0;-9,5.134,0;-8.067,-2.116,0;-9.5,5.634,0;
Duplicates	ChEBI186365_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186365_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186365_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186365_s0_p7.sdf