CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186337_s0_p0 (100877)

Formula C₃₈H₆₄NO₁₀P

MW 725.9

InChIKey CQYDNNORIADLEH-YUWAKPQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.25

logP 9.5298

PSA 181.49

MR 201.455

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.44247

PM7_Total_Energy_ev -8849.4851

PM7_Electronic_Energy_ev -109399.39492

PM7_Dipole_Debye 3.05354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 693.81

PM7_COSMO_Volue_cubic_ang 1000.12

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.9539996504311348

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-dodecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H

InChI_3D 1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,13-11-,16-15-,19-18-,24-22-/t34-,35+/m1/s1

AuxInfo 1/1/N:14,15,20,24,9,27,7,29,18,31,5,33,3,16,1,2,17,4,6,19,32,8,30,10,28,21,26,25,22,23,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:14,15,20,24,9,27,7,29,18,31,5,33,3,16,1,2,17,4,6,19,32,8,30,10,28,21,26,25,22,23,35,36,34,38,37,11,12,13,39,40,41,44,42,45,43,46,49,48,47,50/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s23;s22;s24;s26;s27;s28;s29;s30;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s38;s39;s39;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-11.866,-15.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-14.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-13.2321,0;-11.866,-7.2321,0;-11.866,-12.2321,0;-11.866,-8.2321,0;-11.866,-11.2321,0;-11.866,-9.2321,0;-11.866,-10.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-15.2321,0;-11.366,-15.2321,0;-11.866,-15.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;

Duplicates ChEBI186337_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p0.sdf

Formula	C₃₈H₆₄NO₁₀P
MW	725.9
InChIKey	CQYDNNORIADLEH-YUWAKPQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.25
logP	9.5298
PSA	181.49
MR	201.455
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.44247
PM7_Total_Energy_ev	-8849.4851
PM7_Electronic_Energy_ev	-109399.39492
PM7_Dipole_Debye	3.05354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	693.81
PM7_COSMO_Volue_cubic_ang	1000.12
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.9539996504311348
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-dodecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,13-11-,16-15-,19-18-,24-22-/t34-,35+/m1/s1
AuxInfo	1/1/N:14,15,20,24,9,27,7,29,18,31,5,33,3,16,1,2,17,4,6,19,32,8,30,10,28,21,26,25,22,23,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:14,15,20,24,9,27,7,29,18,31,5,33,3,16,1,2,17,4,6,19,32,8,30,10,28,21,26,25,22,23,35,36,34,38,37,11,12,13,39,40,41,44,42,45,43,46,49,48,47,50/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s23;s22;s24;s26;s27;s28;s29;s30;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s38;s39;s39;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-11.866,-15.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-14.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-13.2321,0;-11.866,-7.2321,0;-11.866,-12.2321,0;-11.866,-8.2321,0;-11.866,-11.2321,0;-11.866,-9.2321,0;-11.866,-10.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-15.2321,0;-11.366,-15.2321,0;-11.866,-15.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;
Duplicates	ChEBI186337_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p0.sdf