CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190216_s0_p0 (104314)

Formula C₄₈H₇₈NO₁₀P

MW 860.12

InChIKey VYIWQQWAQYOOKU-YHBHEUKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 44

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 7.82

logP 12.7588

PSA 181.49

MR 248.103

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.12255

PM7_Total_Energy_ev -10265.97114

PM7_Electronic_Energy_ev -146658.50315

PM7_Dipole_Debye 3.10766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 762.08

PM7_COSMO_Volue_cubic_ang 1172.09

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.8378863585308323

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

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

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

InChI 1/C48H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32,34,44-45H,3-10,15-16,21,23,25,30-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H

InChI_3D 1S/C48H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32,34,44-45H,3-10,15-16,21,23,25,30-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t44-,45+/m1/s1

AuxInfo 1/1/N:21,20,35,34,42,41,38,37,30,29,15,14,11,10,26,25,7,6,3,2,23,4,22,8,27,1,12,5,16,24,31,9,39,13,43,28,40,36,32,33,45,46,44,48,47,17,18,19,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:21,20,35,34,42,41,38,37,30,29,15,14,11,10,26,25,7,6,3,2,23,4,22,8,27,1,12,5,16,24,31,9,39,13,43,28,40,36,32,33,45,46,44,48,47,17,18,19,49,50,51,54,52,55,53,56,59,58,57,60/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13;s14;s15;s16;s17;s18;s20;s21;s28s33;s29;s30;s31;s32;s34s37;s35s38;s39s40;;;;s19s44;s45s46;s47;d17;d18;d19;;s19;;s17s45;s18s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;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;-7.634,-14.366,0;-7.634,-12.366,0;-.5,-.866,0;-.5,2.5981,0;-6.7679,-14.866,0;-8.5,-11.866,0;-2.5,-.866,0;1.5,2.5981,0;-6.7679,-16.866,0;-8.5,-9.866,0;-3,-1.7321,0;2,3.4641,0;-5.9019,-17.366,0;-9.366,-9.366,0;-9.366,-3.366,0;-7,-1.7321,0;-5.5,1.134,0;7,3.4641,0;-5.9019,-22.366,0;-.5,.866,0;-7.634,-13.366,0;-1.5,-.866,0;.5,2.5981,0;-6.7679,-15.866,0;-8.5,-10.866,0;-4,-1.7321,0;3,3.4641,0;-5.9019,-18.366,0;-9.366,-8.366,0;-9.366,-4.366,0;-6,-1.7321,0;6,3.4641,0;-5.9019,-21.366,0;-5,-1.7321,0;4,3.4641,0;-5.9019,-19.366,0;-9.366,-7.366,0;-9.366,-5.366,0;5,3.4641,0;-5.9019,-20.366,0;-9.366,-6.366,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-8.067,-14.616,0;-7.201,-12.116,0;-.25,-1.299,0;-.75,3.0311,0;-6.3349,-14.616,0;-8.933,-12.116,0;-2.75,-.433,0;1.75,2.1651,0;-7.201,-17.116,0;-8.067,-9.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.4689,-17.116,0;-9.799,-9.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.4019,-22.366,0;-5.4019,-22.366,0;-5.9019,-22.866,0;-.933,.616,0;-.067,1.116,0;-7.134,-13.366,0;-8.134,-13.366,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-7.2679,-15.866,0;-6.2679,-15.866,0;-8,-10.866,0;-9,-10.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6.4019,-18.366,0;-5.4019,-18.366,0;-8.866,-8.366,0;-9.866,-8.366,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-5.4019,-21.366,0;-6.4019,-21.366,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-6.4019,-19.366,0;-5.4019,-19.366,0;-8.866,-7.366,0;-9.866,-7.366,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-5.4019,-20.366,0;-6.4019,-20.366,0;-8.866,-6.366,0;-9.866,-6.366,0;-6.5,2.634,0;-6.5,1.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;

Duplicates ChEBI190216_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190216_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190216_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190216_s0_p0.sdf

Formula	C₄₈H₇₈NO₁₀P
MW	860.12
InChIKey	VYIWQQWAQYOOKU-YHBHEUKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	44
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	7.82
logP	12.7588
PSA	181.49
MR	248.103
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.12255
PM7_Total_Energy_ev	-10265.97114
PM7_Electronic_Energy_ev	-146658.50315
PM7_Dipole_Debye	3.10766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	762.08
PM7_COSMO_Volue_cubic_ang	1172.09
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.8378863585308323
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C48H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32,34,44-45H,3-10,15-16,21,23,25,30-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D	1S/C48H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32,34,44-45H,3-10,15-16,21,23,25,30-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t44-,45+/m1/s1
AuxInfo	1/1/N:21,20,35,34,42,41,38,37,30,29,15,14,11,10,26,25,7,6,3,2,23,4,22,8,27,1,12,5,16,24,31,9,39,13,43,28,40,36,32,33,45,46,44,48,47,17,18,19,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:21,20,35,34,42,41,38,37,30,29,15,14,11,10,26,25,7,6,3,2,23,4,22,8,27,1,12,5,16,24,31,9,39,13,43,28,40,36,32,33,45,46,44,48,47,17,18,19,49,50,51,54,52,55,53,56,59,58,57,60/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13;s14;s15;s16;s17;s18;s20;s21;s28s33;s29;s30;s31;s32;s34s37;s35s38;s39s40;;;;s19s44;s45s46;s47;d17;d18;d19;;s19;;s17s45;s18s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;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;-7.634,-14.366,0;-7.634,-12.366,0;-.5,-.866,0;-.5,2.5981,0;-6.7679,-14.866,0;-8.5,-11.866,0;-2.5,-.866,0;1.5,2.5981,0;-6.7679,-16.866,0;-8.5,-9.866,0;-3,-1.7321,0;2,3.4641,0;-5.9019,-17.366,0;-9.366,-9.366,0;-9.366,-3.366,0;-7,-1.7321,0;-5.5,1.134,0;7,3.4641,0;-5.9019,-22.366,0;-.5,.866,0;-7.634,-13.366,0;-1.5,-.866,0;.5,2.5981,0;-6.7679,-15.866,0;-8.5,-10.866,0;-4,-1.7321,0;3,3.4641,0;-5.9019,-18.366,0;-9.366,-8.366,0;-9.366,-4.366,0;-6,-1.7321,0;6,3.4641,0;-5.9019,-21.366,0;-5,-1.7321,0;4,3.4641,0;-5.9019,-19.366,0;-9.366,-7.366,0;-9.366,-5.366,0;5,3.4641,0;-5.9019,-20.366,0;-9.366,-6.366,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-8.067,-14.616,0;-7.201,-12.116,0;-.25,-1.299,0;-.75,3.0311,0;-6.3349,-14.616,0;-8.933,-12.116,0;-2.75,-.433,0;1.75,2.1651,0;-7.201,-17.116,0;-8.067,-9.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.4689,-17.116,0;-9.799,-9.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.4019,-22.366,0;-5.4019,-22.366,0;-5.9019,-22.866,0;-.933,.616,0;-.067,1.116,0;-7.134,-13.366,0;-8.134,-13.366,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-7.2679,-15.866,0;-6.2679,-15.866,0;-8,-10.866,0;-9,-10.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6.4019,-18.366,0;-5.4019,-18.366,0;-8.866,-8.366,0;-9.866,-8.366,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-5.4019,-21.366,0;-6.4019,-21.366,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-6.4019,-19.366,0;-5.4019,-19.366,0;-8.866,-7.366,0;-9.866,-7.366,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-5.4019,-20.366,0;-6.4019,-20.366,0;-8.866,-6.366,0;-9.866,-6.366,0;-6.5,2.634,0;-6.5,1.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;
Duplicates	ChEBI190216_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190216_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190216_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190216_s0_p0.sdf