CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187444_s0_p7 (101866)

Formula C₃₅H₆₅NO₁₀P

MW 690.87

InChIKey VIHNALDIKAZKPR-GQBMXZKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 114

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 38

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.43

logP 7.8384

PSA 183.11

MR 190.187

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -654.33088

PM7_Total_Energy_ev -8499.57153

PM7_Electronic_Energy_ev -92674.62457

PM7_Dipole_Debye 41.70565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.175

PM7_LUMO_Energy_ev 2.061

PM7_COSMO_Area_square_ang 714.86

PM7_COSMO_Volue_cubic_ang 936.94

PM7_Electron_Affinity_ev -2.061

PM7_Ionization_Energy_ev 6.175

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -2.057

PM7_Electronigativity_ev 2.057

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 0.5137504856726566

OPENEYE_Name (2~{S})-2-azaniumyl-3-[oxido-[(2~{R})-2-pentadecanoyloxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CCCCC

InChI 1/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31-32H,3-9,11,13-30,36H2,1-2H3,(H,39,40)(H,41,42)/p-1/fC35H65NO10P/h36H/q-1

InChI_3D 1S/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31-32H,3-9,11,13-30,36H2,1-2H3,(H,39,40)(H,41,42)/p+1/b12-10-/t31-,32+/m1/s1

AuxInfo 1/1/N:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,15,28,19,26,23,24,20,21,16,17,10,11,32,33,31,35,34,3,4,5,36,37,38,39,41,40,42,43,46,45,44,47/E:(39,40)(41,42)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s20;s21;s22;s24;s25;s26;s27;s28s29;;;;s5s31;s32s33;s34;d3;d4;d5;;s5;;s3s32;s4s35;s31;s33;d40s42s45s46;s1;s2;s6;s6;s6;s7;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-2,3.4641,0;-10.134,-17.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-10.134,-16.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-10.134,-15.2321,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-14.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-13.2321,0;-10.134,-8.2321,0;-10.134,-12.2321,0;-10.134,-9.2321,0;-10.134,-11.2321,0;-10.134,-10.2321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-16.134,-.2321,0;-14,-2.7321,0;-17.866,-.2321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.634,-17.2321,0;-10.634,-17.2321,0;-10.134,-17.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-17,-2.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;

Duplicates ChEBI187444_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187444_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187444_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187444_s0_p7.sdf

Formula	C₃₅H₆₅NO₁₀P
MW	690.87
InChIKey	VIHNALDIKAZKPR-GQBMXZKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	114
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	38
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.43
logP	7.8384
PSA	183.11
MR	190.187
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-654.33088
PM7_Total_Energy_ev	-8499.57153
PM7_Electronic_Energy_ev	-92674.62457
PM7_Dipole_Debye	41.70565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.175
PM7_LUMO_Energy_ev	2.061
PM7_COSMO_Area_square_ang	714.86
PM7_COSMO_Volue_cubic_ang	936.94
PM7_Electron_Affinity_ev	-2.061
PM7_Ionization_Energy_ev	6.175
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-2.057
PM7_Electronigativity_ev	2.057
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	0.5137504856726566
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[oxido-[(2~{R})-2-pentadecanoyloxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31-32H,3-9,11,13-30,36H2,1-2H3,(H,39,40)(H,41,42)/p-1/fC35H65NO10P/h36H/q-1
InChI_3D	1S/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31-32H,3-9,11,13-30,36H2,1-2H3,(H,39,40)(H,41,42)/p+1/b12-10-/t31-,32+/m1/s1
AuxInfo	1/1/N:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,15,28,19,26,23,24,20,21,16,17,10,11,32,33,31,35,34,3,4,5,36,37,38,39,41,40,42,43,46,45,44,47/E:(39,40)(41,42)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s20;s21;s22;s24;s25;s26;s27;s28s29;;;;s5s31;s32s33;s34;d3;d4;d5;;s5;;s3s32;s4s35;s31;s33;d40s42s45s46;s1;s2;s6;s6;s6;s7;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-2,3.4641,0;-10.134,-17.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-10.134,-16.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-10.134,-15.2321,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-14.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-13.2321,0;-10.134,-8.2321,0;-10.134,-12.2321,0;-10.134,-9.2321,0;-10.134,-11.2321,0;-10.134,-10.2321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-16.134,-.2321,0;-14,-2.7321,0;-17.866,-.2321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.634,-17.2321,0;-10.634,-17.2321,0;-10.134,-17.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-17,-2.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
Duplicates	ChEBI187444_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187444_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187444_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187444_s0_p7.sdf