CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178518_s0_p0 (94644)

Formula C₄₀H₇₆NO₈P

MW 730.02

InChIKey KKKVFUGDHLQAPM-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

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 12.15

logP 11.9189

PSA 144.19

MR 210.719

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.31995

PM7_Total_Energy_ev -8668.99615

PM7_Electronic_Energy_ev -105534.75282

PM7_Dipole_Debye 4.59339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 779.22

PM7_COSMO_Volue_cubic_ang 1047.1

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 2.732728251413658

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC

InChI 1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17-/t38-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,17,31,22,29,26,27,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,17,31,22,29,26,27,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;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;s37;s38;s38;s39;s39;s40;s41;s41;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;-4.768,-7.7942,0;2,-5.1962,0;9.0884,-15.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;8.2224,-15.2942,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;7.3564,-14.7942,0;-3.5,-.866,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;6.4904,-14.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;5.6243,-13.7942,0;-.4378,-10.2942,0;4.7583,-13.2942,0;.4282,-10.7942,0;3.8923,-12.7942,0;1.2942,-11.2942,0;3.0263,-12.2942,0;2.1602,-11.7942,0;-5.4019,-11.8923,0;-6.268,-11.3923,0;-6,-6.9282,0;-7,-8.6603,0;-6.5,-7.7942,0;-4.5359,-12.3923,0;-7,-5.1962,0;-4.768,-6.7942,0;-8.5,-11.2583,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-7.134,-10.8923,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.3384,-15.3612,0;8.8384,-16.2272,0;9.5215,-16.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.933,-4.0801,0;1.067,-4.5801,0;7.9724,-15.7272,0;8.4724,-14.8612,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;1.433,-3.2141,0;.567,-3.7141,0;7.1064,-15.2272,0;7.6064,-14.3612,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;5.3743,-14.2272,0;5.8743,-13.3612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;4.5083,-13.7272,0;5.0083,-12.8612,0;.6782,-10.3612,0;.1782,-11.2272,0;3.6423,-13.2272,0;4.1423,-12.3612,0;1.5442,-10.8612,0;1.0442,-11.7272,0;2.7763,-12.7272,0;3.2763,-11.8612,0;2.4103,-11.3612,0;1.9102,-12.2272,0;-5.1519,-11.4593,0;-5.6519,-12.3253,0;-6.518,-11.8253,0;-6.018,-10.9593,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-6.933,-7.5442,0;-4.1029,-12.1423,0;-4.5359,-12.8923,0;-9.299,-10.1423,0;

Duplicates ChEBI178518_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178518_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178518_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178518_s0_p0.sdf

Formula	C₄₀H₇₆NO₈P
MW	730.02
InChIKey	KKKVFUGDHLQAPM-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
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	12.15
logP	11.9189
PSA	144.19
MR	210.719
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.31995
PM7_Total_Energy_ev	-8668.99615
PM7_Electronic_Energy_ev	-105534.75282
PM7_Dipole_Debye	4.59339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	779.22
PM7_COSMO_Volue_cubic_ang	1047.1
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	2.732728251413658
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI	1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17-/t38-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,17,31,22,29,26,27,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,17,31,22,29,26,27,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;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;s37;s38;s38;s39;s39;s40;s41;s41;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;-4.768,-7.7942,0;2,-5.1962,0;9.0884,-15.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;8.2224,-15.2942,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;7.3564,-14.7942,0;-3.5,-.866,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;6.4904,-14.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;5.6243,-13.7942,0;-.4378,-10.2942,0;4.7583,-13.2942,0;.4282,-10.7942,0;3.8923,-12.7942,0;1.2942,-11.2942,0;3.0263,-12.2942,0;2.1602,-11.7942,0;-5.4019,-11.8923,0;-6.268,-11.3923,0;-6,-6.9282,0;-7,-8.6603,0;-6.5,-7.7942,0;-4.5359,-12.3923,0;-7,-5.1962,0;-4.768,-6.7942,0;-8.5,-11.2583,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-7.134,-10.8923,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.3384,-15.3612,0;8.8384,-16.2272,0;9.5215,-16.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.933,-4.0801,0;1.067,-4.5801,0;7.9724,-15.7272,0;8.4724,-14.8612,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;1.433,-3.2141,0;.567,-3.7141,0;7.1064,-15.2272,0;7.6064,-14.3612,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;5.3743,-14.2272,0;5.8743,-13.3612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;4.5083,-13.7272,0;5.0083,-12.8612,0;.6782,-10.3612,0;.1782,-11.2272,0;3.6423,-13.2272,0;4.1423,-12.3612,0;1.5442,-10.8612,0;1.0442,-11.7272,0;2.7763,-12.7272,0;3.2763,-11.8612,0;2.4103,-11.3612,0;1.9102,-12.2272,0;-5.1519,-11.4593,0;-5.6519,-12.3253,0;-6.518,-11.8253,0;-6.018,-10.9593,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-6.933,-7.5442,0;-4.1029,-12.1423,0;-4.5359,-12.8923,0;-9.299,-10.1423,0;
Duplicates	ChEBI178518_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178518_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178518_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178518_s0_p0.sdf