CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178299_s0_p7 (94434)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey BLUJRMMBPROKPG-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 38

Unbranched_Chain 17

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 10.16

logP 9.1654

PSA 145.81

MR 193.222

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -524.32938

PM7_Total_Energy_ev -8096.15097

PM7_Electronic_Energy_ev -102940.31058

PM7_Dipole_Debye 11.38411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 644.36

PM7_COSMO_Volue_cubic_ang 933.84

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -4.073

PM7_Electronigativity_ev 4.073

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 1.8270186123348018

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-tridecanoyloxy-propyl] phosphate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCC

InChI 1/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h37H

InChI_3D 1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/p+1/b17-16-/t34-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s27;s28;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s37;s37;s37;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;-8.5,-.866,0;-2.366,21.2942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-2.366,10.2942,0;-7.5,-.866,0;-2.366,20.2942,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-2.366,11.2942,0;-6.5,-.866,0;-2.366,19.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-2.366,12.2942,0;-5.5,-.866,0;-2.366,18.2942,0;-2,3.4641,0;-4.5,-.866,0;-2.366,13.2942,0;-2.366,17.2942,0;-2.366,14.2942,0;-2.366,16.2942,0;-2.366,15.2942,0;4.5,7.7942,0;3.5,7.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;5.5,7.7942,0;-5,6.9282,0;-3.232,8.7942,0;1.5,8.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;2.5,7.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.866,21.2942,0;-1.866,21.2942,0;-2.366,21.7942,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.866,10.2942,0;-1.866,10.2942,0;-7.5,-.366,0;-7.5,-1.366,0;-1.866,20.2942,0;-2.866,20.2942,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.866,11.2942,0;-1.866,11.2942,0;-6.5,-.366,0;-6.5,-1.366,0;-1.866,19.2942,0;-2.866,19.2942,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.866,12.2942,0;-1.866,12.2942,0;-5.5,-.366,0;-5.5,-1.366,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-2.866,13.2942,0;-1.866,13.2942,0;-1.866,17.2942,0;-2.866,17.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,16.2942,0;-2.866,16.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;4.5,8.2942,0;4.5,7.2942,0;3.5,7.2942,0;3.5,8.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;5.5,8.2942,0;5.5,7.2942,0;6,7.7942,0;

Duplicates ChEBI178299_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p7.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	BLUJRMMBPROKPG-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	38
Unbranched_Chain	17
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	10.16
logP	9.1654
PSA	145.81
MR	193.222
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-524.32938
PM7_Total_Energy_ev	-8096.15097
PM7_Electronic_Energy_ev	-102940.31058
PM7_Dipole_Debye	11.38411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	644.36
PM7_COSMO_Volue_cubic_ang	933.84
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-4.073
PM7_Electronigativity_ev	4.073
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	1.8270186123348018
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-tridecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI	1/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h37H
InChI_3D	1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/p+1/b17-16-/t34-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s27;s28;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s37;s37;s37;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;-8.5,-.866,0;-2.366,21.2942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-2.366,10.2942,0;-7.5,-.866,0;-2.366,20.2942,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-2.366,11.2942,0;-6.5,-.866,0;-2.366,19.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-2.366,12.2942,0;-5.5,-.866,0;-2.366,18.2942,0;-2,3.4641,0;-4.5,-.866,0;-2.366,13.2942,0;-2.366,17.2942,0;-2.366,14.2942,0;-2.366,16.2942,0;-2.366,15.2942,0;4.5,7.7942,0;3.5,7.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;5.5,7.7942,0;-5,6.9282,0;-3.232,8.7942,0;1.5,8.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;2.5,7.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.866,21.2942,0;-1.866,21.2942,0;-2.366,21.7942,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.866,10.2942,0;-1.866,10.2942,0;-7.5,-.366,0;-7.5,-1.366,0;-1.866,20.2942,0;-2.866,20.2942,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.866,11.2942,0;-1.866,11.2942,0;-6.5,-.366,0;-6.5,-1.366,0;-1.866,19.2942,0;-2.866,19.2942,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.866,12.2942,0;-1.866,12.2942,0;-5.5,-.366,0;-5.5,-1.366,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-2.866,13.2942,0;-1.866,13.2942,0;-1.866,17.2942,0;-2.866,17.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,16.2942,0;-2.866,16.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;4.5,8.2942,0;4.5,7.2942,0;3.5,7.2942,0;3.5,8.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;5.5,8.2942,0;5.5,7.2942,0;6,7.7942,0;
Duplicates	ChEBI178299_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p7.sdf