CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179098_s0_p0 (95146)

Formula C₃₉H₇₄NO₈P

MW 715.99

InChIKey SDVNIEVKUKQDTR-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 40

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.66

logP 11.5288

PSA 144.19

MR 205.912

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.53366

PM7_Total_Energy_ev -8519.1299

PM7_Electronic_Energy_ev -109076.89401

PM7_Dipole_Debye 2.59833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 685.98

PM7_COSMO_Volue_cubic_ang 1039.62

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 2.727718364698248

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] heptadecanoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OCCN)O

InChI 1/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37H,3-9,11,13-15,17,19-36,40H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37H,3-9,11,13-15,17,19-36,40H2,1-2H3,(H,43,44)/b12-10-,18-16-/t37-/m1/s1

AuxInfo 1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,34,4,32,11,30,17,28,21,26,25,22,23,18,19,12,13,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,34,4,32,11,30,17,28,21,26,25,22,23,18,19,12,13,35,36,37,38,39,5,6,40,41,42,44,43,45,47,48,46,49/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d5;d6;;;s5s37;s6s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s38;s39;s40;s40;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,18.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,17.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,16.2321,0;9.866,9.2321,0;9.866,15.2321,0;9.866,10.2321,0;9.866,14.2321,0;9.866,11.2321,0;9.866,13.2321,0;9.866,12.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,20.2321,0;9.366,20.2321,0;9.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,19.2321,0;10.366,19.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,18.2321,0;10.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,17.2321,0;10.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,12.2321,0;9.366,12.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;

Duplicates ChEBI179098_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179098_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179098_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179098_s0_p0.sdf

Formula	C₃₉H₇₄NO₈P
MW	715.99
InChIKey	SDVNIEVKUKQDTR-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	40
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.66
logP	11.5288
PSA	144.19
MR	205.912
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.53366
PM7_Total_Energy_ev	-8519.1299
PM7_Electronic_Energy_ev	-109076.89401
PM7_Dipole_Debye	2.59833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	685.98
PM7_COSMO_Volue_cubic_ang	1039.62
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	2.727718364698248
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] heptadecanoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37H,3-9,11,13-15,17,19-36,40H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37H,3-9,11,13-15,17,19-36,40H2,1-2H3,(H,43,44)/b12-10-,18-16-/t37-/m1/s1
AuxInfo	1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,34,4,32,11,30,17,28,21,26,25,22,23,18,19,12,13,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,34,4,32,11,30,17,28,21,26,25,22,23,18,19,12,13,35,36,37,38,39,5,6,40,41,42,44,43,45,47,48,46,49/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d5;d6;;;s5s37;s6s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s38;s39;s40;s40;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,18.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,17.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,16.2321,0;9.866,9.2321,0;9.866,15.2321,0;9.866,10.2321,0;9.866,14.2321,0;9.866,11.2321,0;9.866,13.2321,0;9.866,12.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,20.2321,0;9.366,20.2321,0;9.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,19.2321,0;10.366,19.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,18.2321,0;10.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,17.2321,0;10.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,12.2321,0;9.366,12.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;
Duplicates	ChEBI179098_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179098_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179098_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179098_s0_p0.sdf