CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191106_s0_p7 (104967)

Formula C₄₁H₇₄NO₈P

MW 740.01

InChIKey TVCKHWPNRMOVCP-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 125

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.13

logP 10.0117

PSA 148.97

MR 216.323

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.90024

PM7_Total_Energy_ev -8761.85524

PM7_Electronic_Energy_ev -116047.08767

PM7_Dipole_Debye 9.85734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 677.97

PM7_COSMO_Volue_cubic_ang 1033.69

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.2665672935728

OPENEYE_Name 2-azaniumylethyl [(2~{S})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])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)(OCC[NH3+])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/h42H

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)/p+1/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:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-11.866,5.2321,0;-11.866,4.2321,0;-9.5,2.5981,0;.2583,12.2321,0;6,-1.7321,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-11,5.7321,0;-8.5,2.5981,0;-.6077,11.7321,0;5,-1.7321,0;-7.5,2.5981,0;-10.134,6.2321,0;-1.4737,11.2321,0;4,-1.7321,0;-9.268,6.7321,0;-2.3397,10.7321,0;-8.4019,7.2321,0;-3.2058,10.2321,0;-7.5359,7.7321,0;-4.0718,9.7321,0;-6.6699,8.2321,0;-4.9378,9.2321,0;-5.8039,8.7321,0;3,-1.7321,0;2,-1.7321,0;-11,-4.2679,0;-11,-3.2679,0;-11,2.7321,0;-11,.7321,0;1,-1.7321,0;-11,1.7321,0;-11,-5.2679,0;-10,3.4641,0;-10,-1.2679,0;1,-2.7321,0;-12,-1.2679,0;-11,3.7321,0;-10,1.7321,0;-11,-2.2679,0;-11,-.2679,0;-11,-1.2679,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-12.299,5.4821,0;-12.299,3.9821,0;.5083,11.799,0;.0083,12.6651,0;.6913,12.4821,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,2.0981,0;-6.5,3.0981,0;-10.75,5.299,0;-11.25,6.1651,0;-8.5,3.0981,0;-8.5,2.0981,0;-.8577,12.1651,0;-.3577,11.299,0;5,-1.2321,0;5,-2.2321,0;-7.5,2.0981,0;-7.5,3.0981,0;-9.884,5.799,0;-10.384,6.6651,0;-1.7237,11.6651,0;-1.2237,10.799,0;4,-1.2321,0;4,-2.2321,0;-9.018,6.299,0;-9.518,7.1651,0;-2.5897,11.1651,0;-2.0897,10.299,0;-8.1519,6.799,0;-8.6519,7.6651,0;-3.4558,10.6651,0;-2.9558,9.799,0;-7.2859,7.299,0;-7.7859,8.1651,0;-4.3218,10.1651,0;-3.8218,9.299,0;-6.4199,7.799,0;-6.9199,8.6651,0;-5.1878,9.6651,0;-4.6878,8.799,0;-5.5539,8.299,0;-6.0539,9.1651,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;-10.5,-4.2679,0;-11.5,-4.2679,0;-11.5,-3.2679,0;-10.5,-3.2679,0;-11.5,2.7321,0;-10.5,2.7321,0;-10.5,.7321,0;-11.5,.7321,0;1,-1.2321,0;-11.5,1.7321,0;-10.5,-5.2679,0;-11.5,-5.2679,0;.567,-2.9821,0;-11,-5.7679,0;

Duplicates ChEBI191106_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p7.sdf

Formula	C₄₁H₇₄NO₈P
MW	740.01
InChIKey	TVCKHWPNRMOVCP-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	125
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.13
logP	10.0117
PSA	148.97
MR	216.323
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.90024
PM7_Total_Energy_ev	-8761.85524
PM7_Electronic_Energy_ev	-116047.08767
PM7_Dipole_Debye	9.85734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	677.97
PM7_COSMO_Volue_cubic_ang	1033.69
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.2665672935728
OPENEYE_Name	2-azaniumylethyl [(2~{S})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])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)(OCC[NH3+])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/h42H
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)/p+1/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:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-11.866,5.2321,0;-11.866,4.2321,0;-9.5,2.5981,0;.2583,12.2321,0;6,-1.7321,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-11,5.7321,0;-8.5,2.5981,0;-.6077,11.7321,0;5,-1.7321,0;-7.5,2.5981,0;-10.134,6.2321,0;-1.4737,11.2321,0;4,-1.7321,0;-9.268,6.7321,0;-2.3397,10.7321,0;-8.4019,7.2321,0;-3.2058,10.2321,0;-7.5359,7.7321,0;-4.0718,9.7321,0;-6.6699,8.2321,0;-4.9378,9.2321,0;-5.8039,8.7321,0;3,-1.7321,0;2,-1.7321,0;-11,-4.2679,0;-11,-3.2679,0;-11,2.7321,0;-11,.7321,0;1,-1.7321,0;-11,1.7321,0;-11,-5.2679,0;-10,3.4641,0;-10,-1.2679,0;1,-2.7321,0;-12,-1.2679,0;-11,3.7321,0;-10,1.7321,0;-11,-2.2679,0;-11,-.2679,0;-11,-1.2679,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-12.299,5.4821,0;-12.299,3.9821,0;.5083,11.799,0;.0083,12.6651,0;.6913,12.4821,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,2.0981,0;-6.5,3.0981,0;-10.75,5.299,0;-11.25,6.1651,0;-8.5,3.0981,0;-8.5,2.0981,0;-.8577,12.1651,0;-.3577,11.299,0;5,-1.2321,0;5,-2.2321,0;-7.5,2.0981,0;-7.5,3.0981,0;-9.884,5.799,0;-10.384,6.6651,0;-1.7237,11.6651,0;-1.2237,10.799,0;4,-1.2321,0;4,-2.2321,0;-9.018,6.299,0;-9.518,7.1651,0;-2.5897,11.1651,0;-2.0897,10.299,0;-8.1519,6.799,0;-8.6519,7.6651,0;-3.4558,10.6651,0;-2.9558,9.799,0;-7.2859,7.299,0;-7.7859,8.1651,0;-4.3218,10.1651,0;-3.8218,9.299,0;-6.4199,7.799,0;-6.9199,8.6651,0;-5.1878,9.6651,0;-4.6878,8.799,0;-5.5539,8.299,0;-6.0539,9.1651,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;-10.5,-4.2679,0;-11.5,-4.2679,0;-11.5,-3.2679,0;-10.5,-3.2679,0;-11.5,2.7321,0;-10.5,2.7321,0;-10.5,.7321,0;-11.5,.7321,0;1,-1.2321,0;-11.5,1.7321,0;-10.5,-5.2679,0;-11.5,-5.2679,0;.567,-2.9821,0;-11,-5.7679,0;
Duplicates	ChEBI191106_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191106_s0_p7.sdf