CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178298_s0_p0 (94432)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey QWRIURIVRIHUFS-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 16

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 -530.32539

PM7_Total_Energy_ev -8096.90714

PM7_Electronic_Energy_ev -94245.40712

PM7_Dipole_Debye 4.37353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 710.85

PM7_COSMO_Volue_cubic_ang 947.42

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 2.677430107526882

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] heptadecanoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O

InChI 1/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,34H,3-9,11,13-33,37H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,34H,3-9,11,13-33,37H2,1-2H3,(H,40,41)/b12-10-/t34-/m1/s1

AuxInfo 1/1/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,30,31,29,14,27,25,18,23,22,19,20,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:6,5,12,11,17,13,21,7,24,1,26,2,28,8,30,31,29,14,27,25,18,23,22,19,20,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;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;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10.866,16.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,15.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-10.866,14.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,13.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,12.768,0;-10.866,5.768,0;-10.866,11.768,0;-10.866,6.768,0;-10.866,10.768,0;-10.866,7.768,0;-10.866,9.768,0;-10.866,8.768,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-11.366,16.768,0;-10.366,16.768,0;-10.866,17.268,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.366,15.768,0;-11.366,15.768,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-10.366,14.768,0;-11.366,14.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-10.366,13.768,0;-11.366,13.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,8.768,0;-10.366,8.768,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;

Duplicates ChEBI178298_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178298_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178298_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178298_s0_p0.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	QWRIURIVRIHUFS-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	16
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	-530.32539
PM7_Total_Energy_ev	-8096.90714
PM7_Electronic_Energy_ev	-94245.40712
PM7_Dipole_Debye	4.37353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	710.85
PM7_COSMO_Volue_cubic_ang	947.42
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	2.677430107526882
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] heptadecanoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,34H,3-9,11,13-33,37H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,34H,3-9,11,13-33,37H2,1-2H3,(H,40,41)/b12-10-/t34-/m1/s1
AuxInfo	1/1/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,30,31,29,14,27,25,18,23,22,19,20,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:6,5,12,11,17,13,21,7,24,1,26,2,28,8,30,31,29,14,27,25,18,23,22,19,20,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;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;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10.866,16.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,15.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-10.866,14.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,13.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,12.768,0;-10.866,5.768,0;-10.866,11.768,0;-10.866,6.768,0;-10.866,10.768,0;-10.866,7.768,0;-10.866,9.768,0;-10.866,8.768,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-11.366,16.768,0;-10.366,16.768,0;-10.866,17.268,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.366,15.768,0;-11.366,15.768,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-10.366,14.768,0;-11.366,14.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-10.366,13.768,0;-11.366,13.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,8.768,0;-10.366,8.768,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
Duplicates	ChEBI178298_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178298_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178298_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178298_s0_p0.sdf