CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191106_s0_p0 (104966)

Formula C₄₁H₇₄NO₈P

MW 740.01

InChIKey TVCKHWPNRMOVCP-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 40

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.79

logP 11.4288

PSA 147.35

MR 215.066

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.05468

PM7_Total_Energy_ev -8762.33902

PM7_Electronic_Energy_ev -114454.36446

PM7_Dipole_Debye 3.96949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 695.85

PM7_COSMO_Volue_cubic_ang 1049.72

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.5919294464075384

OPENEYE_Name [(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)C=CC(CCCCC)O

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

InChI 1/C41H74NO8P/c1-3-5-7-8-9-10-11-12-13-17-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-16-14-15-18-21-24-28-32-39(43)31-27-6-4-2/h14-15,19,21-22,24,28,30,32,35,39-40,43H,3-13,16-18,20,23,25-27,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C41H74NO8P/c1-3-5-7-8-9-10-11-12-13-17-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-16-14-15-18-21-24-28-32-39(43)31-27-6-4-2/h14-15,19,21-22,24,28,30,32,35,39-40,43H,3-13,16-18,20,23,25-27,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/b15-14-,22-19-,24-21-,32-28+,35-30-/t39-,40-/m0/s1

AuxInfo 1/1/N:12,13,19,20,23,24,26,28,30,32,33,31,29,6,5,15,27,14,7,25,3,8,22,1,16,17,34,2,21,9,35,4,18,36,10,37,38,39,40,41,11,42,45,43,44,46,47,49,50,48,51/E:(45,46)/F:12,13,19,20,23,24,26,28,30,32,33,31,29,6,5,15,27,14,7,25,3,8,22,1,16,17,34,2,21,9,35,4,18,36,10,37,38,39,40,41,11,42,45,43,46,44,47,49,50,48,51/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;;s3s5;s6s7;s8;s9;s11;s12;s13;s16s18;s17;s19;s20;s22;s23;s25;s26;s27;s28;s29;s30;s31s32;s24;s34;;s36;;;s4s35;s38s39;s36;d11;;s40;;s10s38;s11s41;s37;s39;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s38;s39;s39;s40;s41;s42;s42;s45;s46;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;2,5.1962,0;2.9019,12.0263,0;3.768,11.5263,0;4,8.6603,0;2.9019,26.0263,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;2.5,6.0622,0;2.9019,13.0263,0;3.5,7.7942,0;2.9019,25.0263,0;5,-1.7321,0;3,6.9282,0;2.9019,14.0263,0;2.9019,24.0263,0;4,-1.7321,0;2.9019,15.0263,0;2.9019,23.0263,0;2.9019,16.0263,0;2.9019,22.0263,0;2.9019,17.0263,0;2.9019,21.0263,0;2.9019,18.0263,0;2.9019,20.0263,0;2.9019,19.0263,0;3,-1.7321,0;2,-1.7321,0;6.5981,5.4282,0;7.0981,6.2942,0;4.634,10.0263,0;6.366,9.0263,0;1,-1.7321,0;5.5,9.5263,0;6.0981,4.5622,0;3.5,9.5263,0;8.9641,7.5263,0;1,-2.7321,0;8.5981,8.8923,0;3.768,10.5263,0;5,8.6603,0;7.5981,7.1603,0;7.2321,8.5263,0;8.0981,8.0263,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;3,4.3301,0;1.5,5.1962,0;2.4689,11.7763,0;4.201,11.7763,0;3.4019,26.0263,0;2.4019,26.0263,0;2.9019,26.5263,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;2.433,3.2141,0;1.567,3.7141,0;2.933,5.8122,0;2.067,6.3122,0;3.4019,13.0263,0;2.4019,13.0263,0;3.067,8.0442,0;3.933,7.5442,0;2.4019,25.0263,0;3.4019,25.0263,0;5,-1.2321,0;5,-2.2321,0;3.433,6.6782,0;2.567,7.1782,0;3.4019,14.0263,0;2.4019,14.0263,0;2.4019,24.0263,0;3.4019,24.0263,0;4,-1.2321,0;4,-2.2321,0;3.4019,15.0263,0;2.4019,15.0263,0;2.4019,23.0263,0;3.4019,23.0263,0;3.4019,16.0263,0;2.4019,16.0263,0;2.4019,22.0263,0;3.4019,22.0263,0;3.4019,17.0263,0;2.4019,17.0263,0;2.4019,21.0263,0;3.4019,21.0263,0;3.4019,18.0263,0;2.4019,18.0263,0;2.4019,20.0263,0;3.4019,20.0263,0;3.4019,19.0263,0;2.4019,19.0263,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;6.1651,5.6782,0;7.0311,5.1782,0;7.5311,6.0442,0;6.6651,6.5442,0;4.884,10.4593,0;4.384,9.5933,0;6.116,8.5933,0;6.616,9.4593,0;1,-1.2321,0;5.75,9.9593,0;5.5981,4.5622,0;6.3481,4.1292,0;.567,-2.9821,0;9.0981,8.8923,0;

Duplicates ChEBI191106_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p0.sdf

Formula	C₄₁H₇₄NO₈P
MW	740.01
InChIKey	TVCKHWPNRMOVCP-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	40
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.79
logP	11.4288
PSA	147.35
MR	215.066
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.05468
PM7_Total_Energy_ev	-8762.33902
PM7_Electronic_Energy_ev	-114454.36446
PM7_Dipole_Debye	3.96949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	695.85
PM7_COSMO_Volue_cubic_ang	1049.72
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.5919294464075384
OPENEYE_Name	[(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)C=CC(CCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC=C[C@H](CCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C41H74NO8P/c1-3-5-7-8-9-10-11-12-13-17-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-16-14-15-18-21-24-28-32-39(43)31-27-6-4-2/h14-15,19,21-22,24,28,30,32,35,39-40,43H,3-13,16-18,20,23,25-27,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C41H74NO8P/c1-3-5-7-8-9-10-11-12-13-17-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-16-14-15-18-21-24-28-32-39(43)31-27-6-4-2/h14-15,19,21-22,24,28,30,32,35,39-40,43H,3-13,16-18,20,23,25-27,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/b15-14-,22-19-,24-21-,32-28+,35-30-/t39-,40-/m0/s1
AuxInfo	1/1/N:12,13,19,20,23,24,26,28,30,32,33,31,29,6,5,15,27,14,7,25,3,8,22,1,16,17,34,2,21,9,35,4,18,36,10,37,38,39,40,41,11,42,45,43,44,46,47,49,50,48,51/E:(45,46)/F:12,13,19,20,23,24,26,28,30,32,33,31,29,6,5,15,27,14,7,25,3,8,22,1,16,17,34,2,21,9,35,4,18,36,10,37,38,39,40,41,11,42,45,43,46,44,47,49,50,48,51/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;;s3s5;s6s7;s8;s9;s11;s12;s13;s16s18;s17;s19;s20;s22;s23;s25;s26;s27;s28;s29;s30;s31s32;s24;s34;;s36;;;s4s35;s38s39;s36;d11;;s40;;s10s38;s11s41;s37;s39;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s38;s39;s39;s40;s41;s42;s42;s45;s46;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;2,5.1962,0;2.9019,12.0263,0;3.768,11.5263,0;4,8.6603,0;2.9019,26.0263,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;2.5,6.0622,0;2.9019,13.0263,0;3.5,7.7942,0;2.9019,25.0263,0;5,-1.7321,0;3,6.9282,0;2.9019,14.0263,0;2.9019,24.0263,0;4,-1.7321,0;2.9019,15.0263,0;2.9019,23.0263,0;2.9019,16.0263,0;2.9019,22.0263,0;2.9019,17.0263,0;2.9019,21.0263,0;2.9019,18.0263,0;2.9019,20.0263,0;2.9019,19.0263,0;3,-1.7321,0;2,-1.7321,0;6.5981,5.4282,0;7.0981,6.2942,0;4.634,10.0263,0;6.366,9.0263,0;1,-1.7321,0;5.5,9.5263,0;6.0981,4.5622,0;3.5,9.5263,0;8.9641,7.5263,0;1,-2.7321,0;8.5981,8.8923,0;3.768,10.5263,0;5,8.6603,0;7.5981,7.1603,0;7.2321,8.5263,0;8.0981,8.0263,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;3,4.3301,0;1.5,5.1962,0;2.4689,11.7763,0;4.201,11.7763,0;3.4019,26.0263,0;2.4019,26.0263,0;2.9019,26.5263,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;2.433,3.2141,0;1.567,3.7141,0;2.933,5.8122,0;2.067,6.3122,0;3.4019,13.0263,0;2.4019,13.0263,0;3.067,8.0442,0;3.933,7.5442,0;2.4019,25.0263,0;3.4019,25.0263,0;5,-1.2321,0;5,-2.2321,0;3.433,6.6782,0;2.567,7.1782,0;3.4019,14.0263,0;2.4019,14.0263,0;2.4019,24.0263,0;3.4019,24.0263,0;4,-1.2321,0;4,-2.2321,0;3.4019,15.0263,0;2.4019,15.0263,0;2.4019,23.0263,0;3.4019,23.0263,0;3.4019,16.0263,0;2.4019,16.0263,0;2.4019,22.0263,0;3.4019,22.0263,0;3.4019,17.0263,0;2.4019,17.0263,0;2.4019,21.0263,0;3.4019,21.0263,0;3.4019,18.0263,0;2.4019,18.0263,0;2.4019,20.0263,0;3.4019,20.0263,0;3.4019,19.0263,0;2.4019,19.0263,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;6.1651,5.6782,0;7.0311,5.1782,0;7.5311,6.0442,0;6.6651,6.5442,0;4.884,10.4593,0;4.384,9.5933,0;6.116,8.5933,0;6.616,9.4593,0;1,-1.2321,0;5.75,9.9593,0;5.5981,4.5622,0;6.3481,4.1292,0;.567,-2.9821,0;9.0981,8.8923,0;
Duplicates	ChEBI191106_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p0.sdf