CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187357_s0_p0 (101787)

Formula C₃₈H₆₄NO₁₀P

MW 725.9

InChIKey YUVCLPLTQJUHDO-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 17

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 2

XLogP3 0

XLogP 4.84

logP 9.5298

PSA 181.49

MR 201.455

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.47661

PM7_Total_Energy_ev -8849.6145

PM7_Electronic_Energy_ev -105833.82974

PM7_Dipole_Debye 1.75604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 691.82

PM7_COSMO_Volue_cubic_ang 993.17

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 3.0627295624640185

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCC

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

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

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

AuxInfo 1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,44,42,45,43,46,49,48,47,50/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23s26;s24;s28;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.5,-7.4019,0;8.634,-6.9019,0;7,3.4641,0;8.634,1.0981,0;11.5,-.4019,0;-2,-3.4641,0;9.5,-11.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,-8.4019,0;8.634,-5.9019,0;6,3.4641,0;8.634,.0981,0;9.5,-10.4019,0;4,3.4641,0;9.5,-9.4019,0;8.634,-4.9019,0;5,3.4641,0;8.634,-.9019,0;8.634,-3.9019,0;8.634,-1.9019,0;8.634,-2.9019,0;12.5,.5981,0;8.5,2.5981,0;10.5,2.5981,0;12.5,-.4019,0;9.5,2.5981,0;12.5,-1.4019,0;7.5,4.3301,0;7.7679,1.5981,0;11,-1.2679,0;13.5,2.5981,0;11,.4641,0;12.5,3.5981,0;7.5,2.5981,0;9.5,1.5981,0;12.5,1.5981,0;11.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;9.933,-7.1519,0;8.201,-7.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,-11.4019,0;10,-11.4019,0;9.5,-11.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,-8.4019,0;10,-8.4019,0;9.134,-5.9019,0;8.134,-5.9019,0;6,3.9641,0;6,2.9641,0;8.134,.0981,0;9.134,.0981,0;10,-10.4019,0;9,-10.4019,0;4,2.9641,0;4,3.9641,0;9,-9.4019,0;10,-9.4019,0;9.134,-4.9019,0;8.134,-4.9019,0;5,3.9641,0;5,2.9641,0;8.134,-.9019,0;9.134,-.9019,0;9.134,-3.9019,0;8.134,-3.9019,0;8.134,-1.9019,0;9.134,-1.9019,0;9.134,-2.9019,0;8.134,-2.9019,0;13,.5981,0;12,.5981,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;13,-.4019,0;9.5,3.0981,0;12.067,-1.6519,0;12.933,-1.6519,0;10.5,.4641,0;12.933,3.8481,0;

Duplicates ChEBI187357_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p0.sdf

Formula	C₃₈H₆₄NO₁₀P
MW	725.9
InChIKey	YUVCLPLTQJUHDO-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	17
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	2
XLogP3	0
XLogP	4.84
logP	9.5298
PSA	181.49
MR	201.455
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.47661
PM7_Total_Energy_ev	-8849.6145
PM7_Electronic_Energy_ev	-105833.82974
PM7_Dipole_Debye	1.75604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	691.82
PM7_COSMO_Volue_cubic_ang	993.17
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	3.0627295624640185
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,21-20-/t34-,35+/m1/s1
AuxInfo	1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,44,42,45,43,46,49,48,47,50/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23s26;s24;s28;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.5,-7.4019,0;8.634,-6.9019,0;7,3.4641,0;8.634,1.0981,0;11.5,-.4019,0;-2,-3.4641,0;9.5,-11.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,-8.4019,0;8.634,-5.9019,0;6,3.4641,0;8.634,.0981,0;9.5,-10.4019,0;4,3.4641,0;9.5,-9.4019,0;8.634,-4.9019,0;5,3.4641,0;8.634,-.9019,0;8.634,-3.9019,0;8.634,-1.9019,0;8.634,-2.9019,0;12.5,.5981,0;8.5,2.5981,0;10.5,2.5981,0;12.5,-.4019,0;9.5,2.5981,0;12.5,-1.4019,0;7.5,4.3301,0;7.7679,1.5981,0;11,-1.2679,0;13.5,2.5981,0;11,.4641,0;12.5,3.5981,0;7.5,2.5981,0;9.5,1.5981,0;12.5,1.5981,0;11.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;9.933,-7.1519,0;8.201,-7.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,-11.4019,0;10,-11.4019,0;9.5,-11.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,-8.4019,0;10,-8.4019,0;9.134,-5.9019,0;8.134,-5.9019,0;6,3.9641,0;6,2.9641,0;8.134,.0981,0;9.134,.0981,0;10,-10.4019,0;9,-10.4019,0;4,2.9641,0;4,3.9641,0;9,-9.4019,0;10,-9.4019,0;9.134,-4.9019,0;8.134,-4.9019,0;5,3.9641,0;5,2.9641,0;8.134,-.9019,0;9.134,-.9019,0;9.134,-3.9019,0;8.134,-3.9019,0;8.134,-1.9019,0;9.134,-1.9019,0;9.134,-2.9019,0;8.134,-2.9019,0;13,.5981,0;12,.5981,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;13,-.4019,0;9.5,3.0981,0;12.067,-1.6519,0;12.933,-1.6519,0;10.5,.4641,0;12.933,3.8481,0;
Duplicates	ChEBI187357_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p0.sdf