CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180866_s0_p0 (96645)

Formula C₄₃H₈₀NO₇P

MW 754.08

InChIKey GOKCOIYNLBLTCL-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.98

logP 13.4622

PSA 127.12

MR 223.992

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.52934

PM7_Total_Energy_ev -8794.51123

PM7_Electronic_Energy_ev -113622.31692

PM7_Dipole_Debye 5.82914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 760.39

PM7_COSMO_Volue_cubic_ang 1078.77

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 2.564605804616929

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC

InChI 1/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

AuxInfo 1/1/N:10,11,18,19,23,24,27,28,29,31,25,33,21,35,15,37,6,38,4,36,13,2,34,1,32,12,30,3,26,5,22,14,16,20,7,17,39,8,40,41,42,43,9,44,45,46,47,48,49,50,51,52/E:(46,47)/F:10,11,18,19,23,24,27,28,29,31,25,33,21,35,15,37,6,38,4,36,13,2,34,1,32,12,30,3,26,5,22,14,16,20,7,17,39,8,40,41,42,43,9,44,45,47,46,48,49,50,51,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14s17;s15;s16;s18;s19;s21;s22;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d9;;;s8s43;s9s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s40;s41;s41;s42;s42;s43;s44;s44;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.9019,8.2942,0;-2.7679,7.7942,0;-4,5.1962,0;-8,-3.4641,0;11.9545,.2942,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-1.0359,7.7942,0;-3.5,4.3301,0;-7,-3.4641,0;11.0885,.7942,0;-3,3.4641,0;-2,-3.4641,0;-.1699,7.2942,0;-6,-3.4641,0;10.2224,1.2942,0;-3,-3.4641,0;.6962,6.7942,0;-5,-3.4641,0;9.3564,1.7942,0;-4,-3.4641,0;1.5622,6.2942,0;8.4904,2.2942,0;2.4282,5.7942,0;7.6244,2.7942,0;3.2942,5.2942,0;6.7583,3.2942,0;4.1603,4.7942,0;5.8923,3.7942,0;5.0263,4.2942,0;-3.4019,11.8923,0;-4.268,11.3923,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-2.5359,12.3923,0;-5,5.1962,0;-6.5,11.2583,0;-6.866,9.8923,0;-3.634,8.2942,0;-3.5,6.0622,0;-5.134,10.8923,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;.25,-3.8971,0;-1.9019,8.7942,0;-2.7679,7.2942,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;11.7045,-.1388,0;12.2045,.7272,0;12.3875,.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-1.2859,7.3612,0;-.7859,8.2272,0;-3.933,4.0801,0;-3.067,4.5801,0;-7,-3.9641,0;-7,-2.9641,0;11.3385,1.2272,0;10.8385,.3612,0;-2.567,3.7141,0;-3.433,3.2141,0;-2,-2.9641,0;-2,-3.9641,0;-.4199,6.8612,0;.0801,7.7272,0;-6,-3.9641,0;-6,-2.9641,0;10.4724,1.7272,0;9.9724,.8612,0;-3,-2.9641,0;-3,-3.9641,0;.4462,6.3612,0;.9462,7.2272,0;-5,-3.9641,0;-5,-2.9641,0;9.6064,2.2272,0;9.1064,1.3612,0;-4,-2.9641,0;-4,-3.9641,0;1.3122,5.8612,0;1.8122,6.7272,0;8.7404,2.7272,0;8.2404,1.8612,0;2.1782,5.3612,0;2.6782,6.2272,0;7.8744,3.2272,0;7.3744,2.3612,0;3.0442,4.8612,0;3.5442,5.7272,0;7.0083,3.7272,0;6.5083,2.8612,0;3.9103,4.3612,0;4.4103,5.2272,0;6.1423,4.2272,0;5.6423,3.3612,0;4.7763,3.8612,0;5.2763,4.7272,0;-3.1519,11.4593,0;-3.6519,12.3253,0;-4.518,11.8253,0;-4.018,10.9593,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.933,7.5442,0;-2.1029,12.1423,0;-2.5359,12.8923,0;-7.299,10.1423,0;

Duplicates ChEBI180866_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p0.sdf

Formula	C₄₃H₈₀NO₇P
MW	754.08
InChIKey	GOKCOIYNLBLTCL-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.98
logP	13.4622
PSA	127.12
MR	223.992
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.52934
PM7_Total_Energy_ev	-8794.51123
PM7_Electronic_Energy_ev	-113622.31692
PM7_Dipole_Debye	5.82914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	760.39
PM7_COSMO_Volue_cubic_ang	1078.77
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	2.564605804616929
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC
InChI	1/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo	1/1/N:10,11,18,19,23,24,27,28,29,31,25,33,21,35,15,37,6,38,4,36,13,2,34,1,32,12,30,3,26,5,22,14,16,20,7,17,39,8,40,41,42,43,9,44,45,46,47,48,49,50,51,52/E:(46,47)/F:10,11,18,19,23,24,27,28,29,31,25,33,21,35,15,37,6,38,4,36,13,2,34,1,32,12,30,3,26,5,22,14,16,20,7,17,39,8,40,41,42,43,9,44,45,47,46,48,49,50,51,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14s17;s15;s16;s18;s19;s21;s22;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d9;;;s8s43;s9s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s40;s41;s41;s42;s42;s43;s44;s44;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.9019,8.2942,0;-2.7679,7.7942,0;-4,5.1962,0;-8,-3.4641,0;11.9545,.2942,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-1.0359,7.7942,0;-3.5,4.3301,0;-7,-3.4641,0;11.0885,.7942,0;-3,3.4641,0;-2,-3.4641,0;-.1699,7.2942,0;-6,-3.4641,0;10.2224,1.2942,0;-3,-3.4641,0;.6962,6.7942,0;-5,-3.4641,0;9.3564,1.7942,0;-4,-3.4641,0;1.5622,6.2942,0;8.4904,2.2942,0;2.4282,5.7942,0;7.6244,2.7942,0;3.2942,5.2942,0;6.7583,3.2942,0;4.1603,4.7942,0;5.8923,3.7942,0;5.0263,4.2942,0;-3.4019,11.8923,0;-4.268,11.3923,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-2.5359,12.3923,0;-5,5.1962,0;-6.5,11.2583,0;-6.866,9.8923,0;-3.634,8.2942,0;-3.5,6.0622,0;-5.134,10.8923,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;.25,-3.8971,0;-1.9019,8.7942,0;-2.7679,7.2942,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;11.7045,-.1388,0;12.2045,.7272,0;12.3875,.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-1.2859,7.3612,0;-.7859,8.2272,0;-3.933,4.0801,0;-3.067,4.5801,0;-7,-3.9641,0;-7,-2.9641,0;11.3385,1.2272,0;10.8385,.3612,0;-2.567,3.7141,0;-3.433,3.2141,0;-2,-2.9641,0;-2,-3.9641,0;-.4199,6.8612,0;.0801,7.7272,0;-6,-3.9641,0;-6,-2.9641,0;10.4724,1.7272,0;9.9724,.8612,0;-3,-2.9641,0;-3,-3.9641,0;.4462,6.3612,0;.9462,7.2272,0;-5,-3.9641,0;-5,-2.9641,0;9.6064,2.2272,0;9.1064,1.3612,0;-4,-2.9641,0;-4,-3.9641,0;1.3122,5.8612,0;1.8122,6.7272,0;8.7404,2.7272,0;8.2404,1.8612,0;2.1782,5.3612,0;2.6782,6.2272,0;7.8744,3.2272,0;7.3744,2.3612,0;3.0442,4.8612,0;3.5442,5.7272,0;7.0083,3.7272,0;6.5083,2.8612,0;3.9103,4.3612,0;4.4103,5.2272,0;6.1423,4.2272,0;5.6423,3.3612,0;4.7763,3.8612,0;5.2763,4.7272,0;-3.1519,11.4593,0;-3.6519,12.3253,0;-4.518,11.8253,0;-4.018,10.9593,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.933,7.5442,0;-2.1029,12.1423,0;-2.5359,12.8923,0;-7.299,10.1423,0;
Duplicates	ChEBI180866_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p0.sdf