CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178346_s0_p0 (94480)

Formula C₃₇H₇₂NO₈P

MW 689.95

InChIKey UFSJDLNEPCFOCJ-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 39

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 11.32

logP 10.9726

PSA 144.19

MR 196.772

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.87867

PM7_Total_Energy_ev -8246.68162

PM7_Electronic_Energy_ev -105612.04908

PM7_Dipole_Debye 3.09116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 633.74

PM7_COSMO_Volue_cubic_ang 994.64

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.728519753287686

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (~{Z})-octadec-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCC

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

InChI 1/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34,38H2,1-2H3,(H,41,42)/b15-13-/t35-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;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;s36;s37;s38;s38;s42;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-15.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-14.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-13.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-12.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-11.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-10.5,0;-12.866,-8.5,0;-12.866,-9.5,0;-9,3,0;-10,3,0;-12,-1,0;-12,1,0;-12,0,0;-8,3,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-15.5,0;-12.366,-15.5,0;-12.866,-16,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-14.5,0;-13.366,-14.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-13.5,0;-13.366,-13.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-11.5,0;-13.366,-11.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-9.5,0;-13.366,-9.5,0;-9,2.5,0;-9,3.5,0;-10,3.5,0;-10,2.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-7.75,2.567,0;-7.75,3.433,0;-13.25,3.433,0;

Duplicates ChEBI178346_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178346_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178346_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178346_s0_p0.sdf

Formula	C₃₇H₇₂NO₈P
MW	689.95
InChIKey	UFSJDLNEPCFOCJ-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	39
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	11.32
logP	10.9726
PSA	144.19
MR	196.772
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.87867
PM7_Total_Energy_ev	-8246.68162
PM7_Electronic_Energy_ev	-105612.04908
PM7_Dipole_Debye	3.09116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	633.74
PM7_COSMO_Volue_cubic_ang	994.64
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.728519753287686
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (~{Z})-octadec-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34,38H2,1-2H3,(H,41,42)/b15-13-/t35-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;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;s36;s37;s38;s38;s42;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-15.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-14.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-13.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-12.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-11.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-10.5,0;-12.866,-8.5,0;-12.866,-9.5,0;-9,3,0;-10,3,0;-12,-1,0;-12,1,0;-12,0,0;-8,3,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-15.5,0;-12.366,-15.5,0;-12.866,-16,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-14.5,0;-13.366,-14.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-13.5,0;-13.366,-13.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-11.5,0;-13.366,-11.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-9.5,0;-13.366,-9.5,0;-9,2.5,0;-9,3.5,0;-10,3.5,0;-10,2.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-7.75,2.567,0;-7.75,3.433,0;-13.25,3.433,0;
Duplicates	ChEBI178346_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178346_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178346_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178346_s0_p0.sdf