CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179128_s0_p7 (95178)

Formula C₄₀H₇₃NO₁₀P

MW 758.99

InChIKey MTAXADWSPWLXHV-NSLBLXBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 42

Unbranched_Chain 16

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 7.83

logP 9.5649

PSA 183.11

MR 213.748

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -665.20574

PM7_Total_Energy_ev -9221.38102

PM7_Electronic_Energy_ev -127055.97983

PM7_Dipole_Debye 6.73495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.401

PM7_LUMO_Energy_ev 2.821

PM7_COSMO_Area_square_ang 621.78

PM7_COSMO_Volue_cubic_ang 1068.57

PM7_Electron_Affinity_ev -2.821

PM7_Ionization_Energy_ev 6.401

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -1.79

PM7_Electronigativity_ev 1.79

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 0.34744090219041424

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

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCCC)CCCCCCC

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,36-37H,3-14,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H73NO10P/h41H/q-1

InChI_3D 1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,36-37H,3-14,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b17-15-,18-16-/t36-,37+/m1/s1

AuxInfo 1/1/N:8,9,16,17,24,25,32,33,26,27,18,19,10,11,1,2,3,4,12,13,20,21,28,29,34,35,30,31,22,23,14,15,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28s30;s29s31;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;s9;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-3.5,6.0622,0;-11,-18.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-3,5.1962,0;-11,-17.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-2.5,4.3301,0;-11,-16.7321,0;-1.5,2.5981,0;-11,-14.7321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-2,3.4641,0;-11,-15.7321,0;-4.5,-.866,0;-10.134,-7.2321,0;-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;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-11,-19.2321,0;-.933,.616,0;-.067,1.116,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-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 ChEBI179128_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179128_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179128_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179128_s0_p7.sdf

Formula	C₄₀H₇₃NO₁₀P
MW	758.99
InChIKey	MTAXADWSPWLXHV-NSLBLXBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	42
Unbranched_Chain	16
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	7.83
logP	9.5649
PSA	183.11
MR	213.748
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-665.20574
PM7_Total_Energy_ev	-9221.38102
PM7_Electronic_Energy_ev	-127055.97983
PM7_Dipole_Debye	6.73495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.401
PM7_LUMO_Energy_ev	2.821
PM7_COSMO_Area_square_ang	621.78
PM7_COSMO_Volue_cubic_ang	1068.57
PM7_Electron_Affinity_ev	-2.821
PM7_Ionization_Energy_ev	6.401
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-1.79
PM7_Electronigativity_ev	1.79
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	0.34744090219041424
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-bis[[(~{Z})-heptadec-9-enoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCCC)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,36-37H,3-14,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H73NO10P/h41H/q-1
InChI_3D	1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,36-37H,3-14,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b17-15-,18-16-/t36-,37+/m1/s1
AuxInfo	1/1/N:8,9,16,17,24,25,32,33,26,27,18,19,10,11,1,2,3,4,12,13,20,21,28,29,34,35,30,31,22,23,14,15,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28s30;s29s31;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;s9;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-3.5,6.0622,0;-11,-18.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-3,5.1962,0;-11,-17.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-2.5,4.3301,0;-11,-16.7321,0;-1.5,2.5981,0;-11,-14.7321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-2,3.4641,0;-11,-15.7321,0;-4.5,-.866,0;-10.134,-7.2321,0;-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;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-11,-19.2321,0;-.933,.616,0;-.067,1.116,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-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	ChEBI179128_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179128_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179128_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179128_s0_p7.sdf