CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187834_s0_p0 (102232)

Formula C₃₉H₆₈NO₁₀P

MW 741.94

InChIKey KIZRNTPNVJRDSQ-BPGVPZAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 39

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 6.39

logP 10.1439

PSA 181.49

MR 206.736

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -554.06025

PM7_Total_Energy_ev -9027.13646

PM7_Electronic_Energy_ev -117828.14888

PM7_Dipole_Debye 1.84575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 637.52

PM7_COSMO_Volue_cubic_ang 1047.04

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 3.0264843027843535

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

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

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

InChI 1/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H

InChI_3D 1S/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1

AuxInfo 1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,34,16,4,2,14,1,3,15,32,5,7,30,17,28,23,25,19,20,36,37,35,39,38,9,10,11,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,34,16,4,2,14,1,3,15,32,5,7,30,17,28,23,25,19,20,36,37,35,39,38,9,10,11,40,41,42,45,43,46,44,47,50,49,48,51/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32s33;;;;s11s35;s36s37;s38;d9;d10;d11;;s11;;s9s36;s10s39;s35;s37;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s39;s40;s40;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;-11.5,2.134,0;7,3.4641,0;-8.634,12.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,11.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,10.634,0;-8.634,3.634,0;-8.634,9.634,0;-8.634,4.634,0;-8.634,8.634,0;-8.634,5.634,0;-8.634,7.634,0;-8.634,6.634,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-12.5,2.134,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-11,3,0;-13.5,-.866,0;-11,1.2679,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,12.634,0;-9.134,12.634,0;-8.634,13.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,11.634,0;-8.134,11.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,10.634,0;-8.134,10.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,9.634,0;-8.134,9.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,8.634,0;-8.134,8.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,7.634,0;-8.134,7.634,0;-8.134,6.634,0;-9.134,6.634,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-13,2.134,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-10.5,1.2679,0;-12.933,-2.116,0;

Duplicates ChEBI187834_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p0.sdf

Formula	C₃₉H₆₈NO₁₀P
MW	741.94
InChIKey	KIZRNTPNVJRDSQ-BPGVPZAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	39
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	6.39
logP	10.1439
PSA	181.49
MR	206.736
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-554.06025
PM7_Total_Energy_ev	-9027.13646
PM7_Electronic_Energy_ev	-117828.14888
PM7_Dipole_Debye	1.84575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	637.52
PM7_COSMO_Volue_cubic_ang	1047.04
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	3.0264843027843535
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-tridecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=C/C/C=CC/C=CCCCCC
InChI	1/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H
InChI_3D	1S/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1
AuxInfo	1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,34,16,4,2,14,1,3,15,32,5,7,30,17,28,23,25,19,20,36,37,35,39,38,9,10,11,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,34,16,4,2,14,1,3,15,32,5,7,30,17,28,23,25,19,20,36,37,35,39,38,9,10,11,40,41,42,45,43,46,44,47,50,49,48,51/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32s33;;;;s11s35;s36s37;s38;d9;d10;d11;;s11;;s9s36;s10s39;s35;s37;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s39;s40;s40;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;-11.5,2.134,0;7,3.4641,0;-8.634,12.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,11.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,10.634,0;-8.634,3.634,0;-8.634,9.634,0;-8.634,4.634,0;-8.634,8.634,0;-8.634,5.634,0;-8.634,7.634,0;-8.634,6.634,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-12.5,2.134,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-11,3,0;-13.5,-.866,0;-11,1.2679,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,12.634,0;-9.134,12.634,0;-8.634,13.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,11.634,0;-8.134,11.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,10.634,0;-8.134,10.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,9.634,0;-8.134,9.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,8.634,0;-8.134,8.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,7.634,0;-8.134,7.634,0;-8.134,6.634,0;-9.134,6.634,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-13,2.134,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-10.5,1.2679,0;-12.933,-2.116,0;
Duplicates	ChEBI187834_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p0.sdf