CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184920_s0_p7 (99607)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey WUDDUXUZWUAVKC-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.28

logP 9.6637

PSA 145.81

MR 206.221

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.92573

PM7_Total_Energy_ev -8462.36814

PM7_Electronic_Energy_ev -109003.19705

PM7_Dipole_Debye 6.43837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 663.31

PM7_COSMO_Volue_cubic_ang 1057.15

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.3079737321842893

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC

InChI 1/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/p+1/b12-10-,13-11-,17-16-,20-19-/t37-/m1/s1

AuxInfo 1/1/N:12,11,22,21,29,25,23,17,15,7,5,8,3,18,13,1,2,14,4,6,26,16,31,24,34,30,32,33,27,28,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17s21;s18;s19;s20;s22s23;s24;s26;s27;s28s30;s31s32;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.5,-11.866,0;-12.366,-11.366,0;-12.366,-3.366,0;-10,-1.7321,0;-11.5,-15.866,0;4.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.5,-12.866,0;-12.366,-10.366,0;-12.366,-4.366,0;-9,-1.7321,0;-11.5,-14.866,0;3.5,2.5981,0;1.5,2.5981,0;-5,-1.7321,0;-11.5,-13.866,0;-12.366,-9.366,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-6,-1.7321,0;-12.366,-8.366,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-7.366,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.067,-11.616,0;-12.799,-11.616,0;-12,-15.866,0;-11,-15.866,0;-11.5,-16.366,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12,-12.866,0;-11,-12.866,0;-11.866,-10.366,0;-12.866,-10.366,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;-11,-14.866,0;-12,-14.866,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12,-13.866,0;-11,-13.866,0;-11.866,-9.366,0;-12.866,-9.366,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-6,-1.2321,0;-6,-2.2321,0;-11.866,-8.366,0;-12.866,-8.366,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-7.366,0;-12.866,-7.366,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;

Duplicates ChEBI184920_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184920_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184920_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184920_s0_p7.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	WUDDUXUZWUAVKC-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.28
logP	9.6637
PSA	145.81
MR	206.221
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.92573
PM7_Total_Energy_ev	-8462.36814
PM7_Electronic_Energy_ev	-109003.19705
PM7_Dipole_Debye	6.43837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	663.31
PM7_COSMO_Volue_cubic_ang	1057.15
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.3079737321842893
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/p+1/b12-10-,13-11-,17-16-,20-19-/t37-/m1/s1
AuxInfo	1/1/N:12,11,22,21,29,25,23,17,15,7,5,8,3,18,13,1,2,14,4,6,26,16,31,24,34,30,32,33,27,28,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17s21;s18;s19;s20;s22s23;s24;s26;s27;s28s30;s31s32;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.5,-11.866,0;-12.366,-11.366,0;-12.366,-3.366,0;-10,-1.7321,0;-11.5,-15.866,0;4.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.5,-12.866,0;-12.366,-10.366,0;-12.366,-4.366,0;-9,-1.7321,0;-11.5,-14.866,0;3.5,2.5981,0;1.5,2.5981,0;-5,-1.7321,0;-11.5,-13.866,0;-12.366,-9.366,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-6,-1.7321,0;-12.366,-8.366,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-7.366,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.067,-11.616,0;-12.799,-11.616,0;-12,-15.866,0;-11,-15.866,0;-11.5,-16.366,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12,-12.866,0;-11,-12.866,0;-11.866,-10.366,0;-12.866,-10.366,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;-11,-14.866,0;-12,-14.866,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12,-13.866,0;-11,-13.866,0;-11.866,-9.366,0;-12.866,-9.366,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-6,-1.2321,0;-6,-2.2321,0;-11.866,-8.366,0;-12.866,-8.366,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-7.366,0;-12.866,-7.366,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;
Duplicates	ChEBI184920_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184920_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184920_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184920_s0_p7.sdf