CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187278_s0_p7 (101713)

Formula C₃₆H₆₀NO₁₃P

MW 745.84

InChIKey WBWTWUZHYUOEGI-ZVXUDDHBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 114

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 40

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.48

logP 6.2482

PSA 237.48

MR 196.492

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -760.65083

PM7_Total_Energy_ev -9440.90337

PM7_Electronic_Energy_ev -112160.71896

PM7_Dipole_Debye 23.59304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.168

PM7_LUMO_Energy_ev 4.049

PM7_COSMO_Area_square_ang 710.63

PM7_COSMO_Volue_cubic_ang 984.54

PM7_Electron_Affinity_ev -4.049

PM7_Ionization_Energy_ev 4.168

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -0.0595

PM7_Electronigativity_ev 0.0595

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 0.0004308445904831447

OPENEYE_Name (~{E})-12-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-oxido-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoate

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

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

InChI 1/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/p-2/fC36H60NO13P/h37H/q-2

InChI_3D 1S/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/p+1/b10-9-,26-25+/t31-,32+/m1/s1

AuxInfo 1/1/N:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,13,14,15,1,2,33,34,32,5,36,35,6,7,8,9,37,38,39,44,40,41,42,45,43,46,47,50,49,48,51/E:(39,40)(43,44)(45,46)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24s28;s25s27;;;;s9s32;s33s34;s35;d5;d6;d7;d8;d9;;s6;s9;;s7s33;s8s36;s32;s34;d43s46s49s50;s1;s2;s3;s4;s10;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;s36;s37;s37;s37;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-11,7.732,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-10,6.732,0;-10,.732,0;-10,2.732,0;-10,7.732,0;-10,1.732,0;-10,8.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-11.5,6.866,0;-9,4.732,0;-.5,-2.5981,0;-11.5,8.5981,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-9.5,7.732,0;-10.5,1.732,0;-9.5,8.732,0;-10.5,8.732,0;-10,9.232,0;

Duplicates ChEBI187278_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p7.sdf

Formula	C₃₆H₆₀NO₁₃P
MW	745.84
InChIKey	WBWTWUZHYUOEGI-ZVXUDDHBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	114
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	40
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.48
logP	6.2482
PSA	237.48
MR	196.492
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-760.65083
PM7_Total_Energy_ev	-9440.90337
PM7_Electronic_Energy_ev	-112160.71896
PM7_Dipole_Debye	23.59304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.168
PM7_LUMO_Energy_ev	4.049
PM7_COSMO_Area_square_ang	710.63
PM7_COSMO_Volue_cubic_ang	984.54
PM7_Electron_Affinity_ev	-4.049
PM7_Ionization_Energy_ev	4.168
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-0.0595
PM7_Electronigativity_ev	0.0595
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	0.0004308445904831447
OPENEYE_Name	(~{E})-12-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-oxido-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoate
SMILES	C(=CC(=O)[O-])C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/p-2/fC36H60NO13P/h37H/q-2
InChI_3D	1S/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/p+1/b10-9-,26-25+/t31-,32+/m1/s1
AuxInfo	1/1/N:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,13,14,15,1,2,33,34,32,5,36,35,6,7,8,9,37,38,39,44,40,41,42,45,43,46,47,50,49,48,51/E:(39,40)(43,44)(45,46)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24s28;s25s27;;;;s9s32;s33s34;s35;d5;d6;d7;d8;d9;;s6;s9;;s7s33;s8s36;s32;s34;d43s46s49s50;s1;s2;s3;s4;s10;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;s36;s37;s37;s37;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-11,7.732,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-10,6.732,0;-10,.732,0;-10,2.732,0;-10,7.732,0;-10,1.732,0;-10,8.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-11.5,6.866,0;-9,4.732,0;-.5,-2.5981,0;-11.5,8.5981,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-9.5,7.732,0;-10.5,1.732,0;-9.5,8.732,0;-10.5,8.732,0;-10,9.232,0;
Duplicates	ChEBI187278_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p7.sdf