CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188320_s0_p0 (102665)

Formula C₃₅H₆₄NO₈P

MW 657.87

InChIKey QHMYCULCBPDQHX-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 35

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 9.03

logP 9.7444

PSA 144.19

MR 186.21

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.26695

PM7_Total_Energy_ev -7891.36669

PM7_Electronic_Energy_ev -99859.36959

PM7_Dipole_Debye 3.53121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 570.37

PM7_COSMO_Volue_cubic_ang 934.75

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.6300542432195977

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

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

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/f/h39H

InChI_3D 1S/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/b13-11-,16-15-,20-18-/t33-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,12,2,1,11,3,29,5,27,13,25,19,21,22,15,16,31,32,33,34,35,7,8,36,37,38,39,40,41,43,44,42,45/E:(39,40)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,12,2,1,11,3,29,5,27,13,25,19,21,22,15,16,31,32,33,34,35,7,8,36,37,38,40,39,41,43,44,42,45/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d7;d8;;;s7s33;s8s35;s32;s34;d39s40s43s44;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s36;s36;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;6.7583,15.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.9019,10.2942,0;-2.5,6.0622,0;-1,-5.1962,0;5.8923,14.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;5.0263,14.2942,0;-.1699,11.2942,0;4.1603,13.7942,0;.6962,11.7942,0;3.2942,13.2942,0;1.5622,12.2942,0;2.4282,12.7942,0;-5.5981,3.6962,0;-6.0981,4.5622,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-5.0981,2.8301,0;-3.634,10.2942,0;-2.5,7.7942,0;-7.9641,5.7942,0;-7.5981,7.1603,0;-2.7679,8.7942,0;-4,6.9282,0;-6.5981,5.4282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6.5083,15.7272,0;7.0083,14.8612,0;7.1913,15.5442,0;-.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;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.1423,14.3612,0;5.6423,15.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5.2763,13.8612,0;4.7763,14.7272,0;-.4199,11.7272,0;.0801,10.8612,0;4.4103,13.3612,0;3.9103,14.2272,0;.4462,12.2272,0;.9462,11.3612,0;3.5442,12.8612,0;3.0442,13.7272,0;1.3122,12.7272,0;1.8122,11.8612,0;2.6782,12.3612,0;2.1782,13.2272,0;-6.0311,3.4462,0;-5.1651,3.9462,0;-6.5311,4.3122,0;-5.6651,4.8122,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-4.75,8.2272,0;-5.3481,2.3971,0;-4.5981,2.8301,0;-8.0981,7.1603,0;

Duplicates ChEBI188320_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p0.sdf

Formula	C₃₅H₆₄NO₈P
MW	657.87
InChIKey	QHMYCULCBPDQHX-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	35
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	9.03
logP	9.7444
PSA	144.19
MR	186.21
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.26695
PM7_Total_Energy_ev	-7891.36669
PM7_Electronic_Energy_ev	-99859.36959
PM7_Dipole_Debye	3.53121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	570.37
PM7_COSMO_Volue_cubic_ang	934.75
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.6300542432195977
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/f/h39H
InChI_3D	1S/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/b13-11-,16-15-,20-18-/t33-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,12,2,1,11,3,29,5,27,13,25,19,21,22,15,16,31,32,33,34,35,7,8,36,37,38,39,40,41,43,44,42,45/E:(39,40)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,12,2,1,11,3,29,5,27,13,25,19,21,22,15,16,31,32,33,34,35,7,8,36,37,38,40,39,41,43,44,42,45/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d7;d8;;;s7s33;s8s35;s32;s34;d39s40s43s44;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s36;s36;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;6.7583,15.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.9019,10.2942,0;-2.5,6.0622,0;-1,-5.1962,0;5.8923,14.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;5.0263,14.2942,0;-.1699,11.2942,0;4.1603,13.7942,0;.6962,11.7942,0;3.2942,13.2942,0;1.5622,12.2942,0;2.4282,12.7942,0;-5.5981,3.6962,0;-6.0981,4.5622,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-5.0981,2.8301,0;-3.634,10.2942,0;-2.5,7.7942,0;-7.9641,5.7942,0;-7.5981,7.1603,0;-2.7679,8.7942,0;-4,6.9282,0;-6.5981,5.4282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6.5083,15.7272,0;7.0083,14.8612,0;7.1913,15.5442,0;-.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;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.1423,14.3612,0;5.6423,15.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5.2763,13.8612,0;4.7763,14.7272,0;-.4199,11.7272,0;.0801,10.8612,0;4.4103,13.3612,0;3.9103,14.2272,0;.4462,12.2272,0;.9462,11.3612,0;3.5442,12.8612,0;3.0442,13.7272,0;1.3122,12.7272,0;1.8122,11.8612,0;2.6782,12.3612,0;2.1782,13.2272,0;-6.0311,3.4462,0;-5.1651,3.9462,0;-6.5311,4.3122,0;-5.6651,4.8122,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-4.75,8.2272,0;-5.3481,2.3971,0;-4.5981,2.8301,0;-8.0981,7.1603,0;
Duplicates	ChEBI188320_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p0.sdf