CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187117_s0_p0_t0 (101562)

Formula C₂₈H₅₀NO₁₁P

MW 607.68

InChIKey UAQNHOYAWYONCV-UKPSDQQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.79

logP 5.7054

PSA 198.56

MR 155.481

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -594.50917

PM7_Total_Energy_ev -7729.03172

PM7_Electronic_Energy_ev -79834.80186

PM7_Dipole_Debye 1.23693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 590.19

PM7_COSMO_Volue_cubic_ang 784.56

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -5.6545

PM7_Electronigativity_ev 5.6545

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 3.653681893497886

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-2-enoic acid

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

Canonical_SMILES NCCO[P@@](=O)(OC[C@H](OC(=O)CCC(=O)/C=C/C(=O)O)COC(=O)CCCCCCCCCCCCCCC)O

InChI 1/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,25H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/f/h31,35H

InChI_3D 1S/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,25H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/b18-16+/t25-/m1/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,26,27,3,28,4,5,6,29,30,31,35,32,33,34,36,37,39,40,38,41/E:(31,32)(35,36)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,26,27,3,28,4,5,6,29,30,35,31,32,33,36,34,37,39,40,38,41/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s24;d3;d4;d5;d6;;s4;;s5s26;s6s28;s25;s27;d34s36s39s40;s1;s2;s7;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;s29;s29;s35;s36;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5.866,-15.768,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5.866,-14.768,0;-5.866,-2.7679,0;-5.866,-13.768,0;-5.866,-3.7679,0;-5.866,-12.768,0;-5.866,-4.7679,0;-5.866,-11.768,0;-5.866,-5.7679,0;-5.866,-10.768,0;-5.866,-6.7679,0;-5.866,-9.768,0;-5.866,-7.7679,0;-5.866,-8.768,0;-2,4.7321,0;-3,4.7321,0;-5,.7321,0;-5,2.7321,0;-5,1.7321,0;-1,4.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.366,-15.768,0;-5.366,-15.768,0;-5.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-5.366,-14.768,0;-6.366,-14.768,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-5.366,-13.768,0;-6.366,-13.768,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-5.366,-12.768,0;-6.366,-12.768,0;-6.366,-4.7679,0;-5.366,-4.7679,0;-5.366,-11.768,0;-6.366,-11.768,0;-6.366,-5.7679,0;-5.366,-5.7679,0;-5.366,-10.768,0;-6.366,-10.768,0;-6.366,-6.768,0;-5.366,-6.7679,0;-5.366,-9.768,0;-6.366,-9.768,0;-6.366,-7.768,0;-5.366,-7.7679,0;-5.366,-8.768,0;-6.366,-8.768,0;-2,4.2321,0;-2,5.2321,0;-3,5.2321,0;-3,4.2321,0;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.75,4.299,0;-.75,5.1651,0;-.25,-3.0311,0;-6.25,5.1651,0;

Duplicates ChEBI187117_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t0.sdf

Formula	C₂₈H₅₀NO₁₁P
MW	607.68
InChIKey	UAQNHOYAWYONCV-UKPSDQQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.79
logP	5.7054
PSA	198.56
MR	155.481
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-594.50917
PM7_Total_Energy_ev	-7729.03172
PM7_Electronic_Energy_ev	-79834.80186
PM7_Dipole_Debye	1.23693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	590.19
PM7_COSMO_Volue_cubic_ang	784.56
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-5.6545
PM7_Electronigativity_ev	5.6545
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	3.653681893497886
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	NCCO[P@@](=O)(OC[C@H](OC(=O)CCC(=O)/C=C/C(=O)O)COC(=O)CCCCCCCCCCCCCCC)O
InChI	1/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,25H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/f/h31,35H
InChI_3D	1S/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,25H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/b18-16+/t25-/m1/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,26,27,3,28,4,5,6,29,30,31,35,32,33,34,36,37,39,40,38,41/E:(31,32)(35,36)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,26,27,3,28,4,5,6,29,30,35,31,32,33,36,34,37,39,40,38,41/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s24;d3;d4;d5;d6;;s4;;s5s26;s6s28;s25;s27;d34s36s39s40;s1;s2;s7;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;s29;s29;s35;s36;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5.866,-15.768,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5.866,-14.768,0;-5.866,-2.7679,0;-5.866,-13.768,0;-5.866,-3.7679,0;-5.866,-12.768,0;-5.866,-4.7679,0;-5.866,-11.768,0;-5.866,-5.7679,0;-5.866,-10.768,0;-5.866,-6.7679,0;-5.866,-9.768,0;-5.866,-7.7679,0;-5.866,-8.768,0;-2,4.7321,0;-3,4.7321,0;-5,.7321,0;-5,2.7321,0;-5,1.7321,0;-1,4.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.366,-15.768,0;-5.366,-15.768,0;-5.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-5.366,-14.768,0;-6.366,-14.768,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-5.366,-13.768,0;-6.366,-13.768,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-5.366,-12.768,0;-6.366,-12.768,0;-6.366,-4.7679,0;-5.366,-4.7679,0;-5.366,-11.768,0;-6.366,-11.768,0;-6.366,-5.7679,0;-5.366,-5.7679,0;-5.366,-10.768,0;-6.366,-10.768,0;-6.366,-6.768,0;-5.366,-6.7679,0;-5.366,-9.768,0;-6.366,-9.768,0;-6.366,-7.768,0;-5.366,-7.7679,0;-5.366,-8.768,0;-6.366,-8.768,0;-2,4.2321,0;-2,5.2321,0;-3,5.2321,0;-3,4.2321,0;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.75,4.299,0;-.75,5.1651,0;-.25,-3.0311,0;-6.25,5.1651,0;
Duplicates	ChEBI187117_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t0.sdf