CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185876_s0_p0 (100460)

Formula C₄₈H₇₄NO₁₀P

MW 856.09

InChIKey KJECAXDORGQZQA-YHBHEUKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 42

Unbranched_Chain 21

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 6.51

logP 12.3108

PSA 181.49

MR 247.155

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.36214

PM7_Total_Energy_ev -10210.48598

PM7_Electronic_Energy_ev -142312.63957

PM7_Dipole_Debye 3.51417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 748.25

PM7_COSMO_Volue_cubic_ang 1173.24

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.876626952253458

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N

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

InChI 1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H

InChI_3D 1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1

AuxInfo 1/1/N:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,7,28,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,7,28,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,54,52,55,53,56,59,58,57,60/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36s38;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s49;s54;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,12.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;9,12.4641,0;7.268,15.4641,0;-5,-1.7321,0;4,3.4641,0;9,10.4641,0;7.268,17.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,9.9641,0;6.4019,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;6.4019,22.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;3,3.4641,0;9,11.4641,0;7.268,16.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,8.9641,0;6.4019,18.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,21.9641,0;9.866,7.9641,0;6.4019,19.9641,0;6.4019,20.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.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;7.701,12.7141,0;8.567,15.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.433,12.7141,0;6.8349,15.2141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,10.2141,0;7.701,17.7141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,10.2141,0;5.9689,17.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,22.9641,0;5.9019,22.9641,0;6.4019,23.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;8.634,13.9641,0;7.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;7.768,16.4641,0;6.768,16.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;6.9019,18.9641,0;5.9019,18.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,21.9641,0;6.9019,21.9641,0;9.366,7.9641,0;10.366,7.9641,0;6.9019,19.9641,0;5.9019,19.9641,0;5.9019,20.9641,0;6.9019,20.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;

Duplicates ChEBI185876_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185876_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185876_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185876_s0_p0.sdf

Formula	C₄₈H₇₄NO₁₀P
MW	856.09
InChIKey	KJECAXDORGQZQA-YHBHEUKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	42
Unbranched_Chain	21
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	6.51
logP	12.3108
PSA	181.49
MR	247.155
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.36214
PM7_Total_Energy_ev	-10210.48598
PM7_Electronic_Energy_ev	-142312.63957
PM7_Dipole_Debye	3.51417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	748.25
PM7_COSMO_Volue_cubic_ang	1173.24
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.876626952253458
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCC/C=CC/C=CC/C=C/C/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D	1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1
AuxInfo	1/1/N:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,7,28,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,7,28,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,54,52,55,53,56,59,58,57,60/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36s38;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s49;s54;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,12.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;9,12.4641,0;7.268,15.4641,0;-5,-1.7321,0;4,3.4641,0;9,10.4641,0;7.268,17.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,9.9641,0;6.4019,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;6.4019,22.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;3,3.4641,0;9,11.4641,0;7.268,16.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,8.9641,0;6.4019,18.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,21.9641,0;9.866,7.9641,0;6.4019,19.9641,0;6.4019,20.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.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;7.701,12.7141,0;8.567,15.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.433,12.7141,0;6.8349,15.2141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,10.2141,0;7.701,17.7141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,10.2141,0;5.9689,17.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,22.9641,0;5.9019,22.9641,0;6.4019,23.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;8.634,13.9641,0;7.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;7.768,16.4641,0;6.768,16.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;6.9019,18.9641,0;5.9019,18.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,21.9641,0;6.9019,21.9641,0;9.366,7.9641,0;10.366,7.9641,0;6.9019,19.9641,0;5.9019,19.9641,0;5.9019,20.9641,0;6.9019,20.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;
Duplicates	ChEBI185876_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185876_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185876_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185876_s0_p0.sdf