CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178299_s0_p0 (94433)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey BLUJRMMBPROKPG-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 115

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.83

logP 10.5825

PSA 144.19

MR 191.965

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.80127

PM7_Total_Energy_ev -8096.85899

PM7_Electronic_Energy_ev -101129.58588

PM7_Dipole_Debye 1.84415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 651.47

PM7_COSMO_Volue_cubic_ang 943.62

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 2.8312051758570953

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)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/h40H

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)/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:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;1.5,10.7942,0;1.5,9.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;1.5,11.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;1.5,8.7942,0;.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;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-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;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-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;-1.567,3.7141,0;-2.433,3.2141,0;-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;1,10.7942,0;2,10.7942,0;2,9.7942,0;1,9.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,12.0442,0;1.067,12.0442,0;1.933,6.5442,0;

Duplicates ChEBI178299_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p0.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	BLUJRMMBPROKPG-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	115
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.83
logP	10.5825
PSA	144.19
MR	191.965
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.80127
PM7_Total_Energy_ev	-8096.85899
PM7_Electronic_Energy_ev	-101129.58588
PM7_Dipole_Debye	1.84415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	651.47
PM7_COSMO_Volue_cubic_ang	943.62
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	2.8312051758570953
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)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/h40H
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)/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:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;1.5,10.7942,0;1.5,9.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;1.5,11.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;1.5,8.7942,0;.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;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-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;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-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;-1.567,3.7141,0;-2.433,3.2141,0;-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;1,10.7942,0;2,10.7942,0;2,9.7942,0;1,9.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,12.0442,0;1.067,12.0442,0;1.933,6.5442,0;
Duplicates	ChEBI178299_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178299_s0_p0.sdf