CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191666_s0_p7 (105440)

Formula C₃₈H₆₇NO₁₀P

MW 728.92

InChIKey QLJZCKICKVUGKY-DXMWCVSJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 119

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.6

logP 8.5607

PSA 183.11

MR 203.66

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -622.56908

PM7_Total_Energy_ev -8893.9313

PM7_Electronic_Energy_ev -104178.15737

PM7_Dipole_Debye 31.65565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.203

PM7_LUMO_Energy_ev 2.041

PM7_COSMO_Area_square_ang 717.29

PM7_COSMO_Volue_cubic_ang 988.73

PM7_Electron_Affinity_ev -2.041

PM7_Ionization_Energy_ev 6.203

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -2.081

PM7_Electronigativity_ev 2.081

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 0.5252985201358564

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35H,3-4,6,8-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H67NO10P/h39H/q-1

InChI_3D 1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35H,3-4,6,8-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,13-11-,17-16-/t34-,35+/m1/s1

AuxInfo 1/1/N:10,11,14,18,5,22,3,26,12,29,1,31,2,33,13,4,6,15,32,19,30,23,28,27,24,25,20,21,16,17,35,36,34,38,37,7,8,9,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31s32;;;;s9s34;s35s36;s37;d7;d8;d9;;s9;;s7s35;s8s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s38;s39;s39;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-3.366,0;-11,-1.7321,0;-13.5,5.134,0;-1.5,4.3301,0;-13.366,-16.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-15.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-14.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-13.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-12.366,0;-13.366,-8.366,0;-13.366,-11.366,0;-13.366,-9.366,0;-13.366,-10.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-14,4.2679,0;-11.5,2.134,0;-14,6,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-16.366,0;-12.866,-16.366,0;-13.366,-16.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-15.366,0;-13.866,-15.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-14.366,0;-13.866,-14.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-13.366,0;-13.866,-13.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;

Duplicates ChEBI191666_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191666_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191666_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191666_s0_p7.sdf

Formula	C₃₈H₆₇NO₁₀P
MW	728.92
InChIKey	QLJZCKICKVUGKY-DXMWCVSJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	119
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.6
logP	8.5607
PSA	183.11
MR	203.66
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-622.56908
PM7_Total_Energy_ev	-8893.9313
PM7_Electronic_Energy_ev	-104178.15737
PM7_Dipole_Debye	31.65565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.203
PM7_LUMO_Energy_ev	2.041
PM7_COSMO_Area_square_ang	717.29
PM7_COSMO_Volue_cubic_ang	988.73
PM7_Electron_Affinity_ev	-2.041
PM7_Ionization_Energy_ev	6.203
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-2.081
PM7_Electronigativity_ev	2.081
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	0.5252985201358564
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35H,3-4,6,8-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H67NO10P/h39H/q-1
InChI_3D	1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35H,3-4,6,8-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,13-11-,17-16-/t34-,35+/m1/s1
AuxInfo	1/1/N:10,11,14,18,5,22,3,26,12,29,1,31,2,33,13,4,6,15,32,19,30,23,28,27,24,25,20,21,16,17,35,36,34,38,37,7,8,9,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31s32;;;;s9s34;s35s36;s37;d7;d8;d9;;s9;;s7s35;s8s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s38;s39;s39;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-3.366,0;-11,-1.7321,0;-13.5,5.134,0;-1.5,4.3301,0;-13.366,-16.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-15.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-14.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-13.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-12.366,0;-13.366,-8.366,0;-13.366,-11.366,0;-13.366,-9.366,0;-13.366,-10.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-14,4.2679,0;-11.5,2.134,0;-14,6,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-16.366,0;-12.866,-16.366,0;-13.366,-16.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-15.366,0;-13.866,-15.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-14.366,0;-13.866,-14.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-13.366,0;-13.866,-13.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;
Duplicates	ChEBI191666_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191666_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191666_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191666_s0_p7.sdf