CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184467_s0_p0 (99180)

Formula C₄₀H₇₀NO₁₀P

MW 755.97

InChIKey UFYNBJBDSCIZJF-NKLPNJHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.89

logP 10.534

PSA 181.49

MR 211.543

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.83988

PM7_Total_Energy_ev -9177.30289

PM7_Electronic_Energy_ev -117700.164

PM7_Dipole_Debye 3.52579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 680.32

PM7_COSMO_Volue_cubic_ang 1016

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.834516573971079

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H

InChI_3D 1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,17-16-,20-19-/t36-,37+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,29,15,31,3,33,1,35,14,2,4,16,6,8,34,18,32,22,30,26,27,28,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:12,13,17,21,7,25,5,29,15,31,3,33,1,35,14,2,4,16,6,8,34,18,32,22,30,26,27,28,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,46,44,47,45,48,51,50,49,52/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;11.366,5.0981,0;9,3.4641,0;7.5,.5981,0;-2,-3.4641,0;11.366,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;11.366,6.0981,0;8,3.4641,0;11.366,17.0981,0;4,3.4641,0;11.366,7.0981,0;7,3.4641,0;11.366,16.0981,0;5,3.4641,0;11.366,8.0981,0;6,3.4641,0;11.366,15.0981,0;11.366,9.0981,0;11.366,14.0981,0;11.366,10.0981,0;11.366,13.0981,0;11.366,11.0981,0;11.366,12.0981,0;8.5,-.4019,0;10.5,3.5981,0;10.5,1.5981,0;7.5,-.4019,0;10.5,2.5981,0;6.5,-.4019,0;12.232,4.5981,0;9.5,4.3301,0;6.634,1.0981,0;10.5,-1.4019,0;8.366,1.0981,0;11.5,-.4019,0;10.5,4.5981,0;9.5,2.5981,0;9.5,-.4019,0;10.5,.5981,0;10.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.866,18.0981,0;10.866,18.0981,0;11.366,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;11.866,6.0981,0;10.866,6.0981,0;8,3.9641,0;8,2.9641,0;10.866,17.0981,0;11.866,17.0981,0;4,2.9641,0;4,3.9641,0;11.866,7.0981,0;10.866,7.0981,0;7,3.9641,0;7,2.9641,0;10.866,16.0981,0;11.866,16.0981,0;5,2.9641,0;5,3.9641,0;11.866,8.0981,0;10.866,8.0981,0;6,3.9641,0;6,2.9641,0;10.866,15.0981,0;11.866,15.0981,0;11.866,9.0981,0;10.866,9.0981,0;10.866,14.0981,0;11.866,14.0981,0;11.866,10.0981,0;10.866,10.0981,0;10.866,13.0981,0;11.866,13.0981,0;11.866,11.0981,0;10.866,11.0981,0;10.866,12.0981,0;11.866,12.0981,0;8.5,-.9019,0;8.5,.0981,0;11,3.5981,0;10,3.5981,0;10,1.5981,0;11,1.5981,0;7.5,-.9019,0;11,2.5981,0;6.25,.0311,0;6.25,-.8349,0;8.366,1.5981,0;11.75,-.8349,0;

Duplicates ChEBI184467_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p0.sdf

Formula	C₄₀H₇₀NO₁₀P
MW	755.97
InChIKey	UFYNBJBDSCIZJF-NKLPNJHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.89
logP	10.534
PSA	181.49
MR	211.543
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.83988
PM7_Total_Energy_ev	-9177.30289
PM7_Electronic_Energy_ev	-117700.164
PM7_Dipole_Debye	3.52579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	680.32
PM7_COSMO_Volue_cubic_ang	1016
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.834516573971079
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,17-16-,20-19-/t36-,37+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,29,15,31,3,33,1,35,14,2,4,16,6,8,34,18,32,22,30,26,27,28,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:12,13,17,21,7,25,5,29,15,31,3,33,1,35,14,2,4,16,6,8,34,18,32,22,30,26,27,28,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,46,44,47,45,48,51,50,49,52/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;11.366,5.0981,0;9,3.4641,0;7.5,.5981,0;-2,-3.4641,0;11.366,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;11.366,6.0981,0;8,3.4641,0;11.366,17.0981,0;4,3.4641,0;11.366,7.0981,0;7,3.4641,0;11.366,16.0981,0;5,3.4641,0;11.366,8.0981,0;6,3.4641,0;11.366,15.0981,0;11.366,9.0981,0;11.366,14.0981,0;11.366,10.0981,0;11.366,13.0981,0;11.366,11.0981,0;11.366,12.0981,0;8.5,-.4019,0;10.5,3.5981,0;10.5,1.5981,0;7.5,-.4019,0;10.5,2.5981,0;6.5,-.4019,0;12.232,4.5981,0;9.5,4.3301,0;6.634,1.0981,0;10.5,-1.4019,0;8.366,1.0981,0;11.5,-.4019,0;10.5,4.5981,0;9.5,2.5981,0;9.5,-.4019,0;10.5,.5981,0;10.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.866,18.0981,0;10.866,18.0981,0;11.366,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;11.866,6.0981,0;10.866,6.0981,0;8,3.9641,0;8,2.9641,0;10.866,17.0981,0;11.866,17.0981,0;4,2.9641,0;4,3.9641,0;11.866,7.0981,0;10.866,7.0981,0;7,3.9641,0;7,2.9641,0;10.866,16.0981,0;11.866,16.0981,0;5,2.9641,0;5,3.9641,0;11.866,8.0981,0;10.866,8.0981,0;6,3.9641,0;6,2.9641,0;10.866,15.0981,0;11.866,15.0981,0;11.866,9.0981,0;10.866,9.0981,0;10.866,14.0981,0;11.866,14.0981,0;11.866,10.0981,0;10.866,10.0981,0;10.866,13.0981,0;11.866,13.0981,0;11.866,11.0981,0;10.866,11.0981,0;10.866,12.0981,0;11.866,12.0981,0;8.5,-.9019,0;8.5,.0981,0;11,3.5981,0;10,3.5981,0;10,1.5981,0;11,1.5981,0;7.5,-.9019,0;11,2.5981,0;6.25,.0311,0;6.25,-.8349,0;8.366,1.5981,0;11.75,-.8349,0;
Duplicates	ChEBI184467_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p0.sdf