CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191476_s0_p0 (105276)

Formula C₂₉H₅₈NO₇P

MW 563.75

InChIKey URXBHXIAPOQMMQ-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 32

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.79

logP 8.0612

PSA 138.12

MR 158.193

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.58836

PM7_Total_Energy_ev -6778.80955

PM7_Electronic_Energy_ev -71557.53544

PM7_Dipole_Debye 3.76268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 576.63

PM7_COSMO_Volue_cubic_ang 811.22

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.708214962762356

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO

InChI 1/C29H58NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h9-10,28,31H,2-8,11-27,30H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H58NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h9-10,28,31H,2-8,11-27,30H2,1H3,(H,33,34)/b10-9-/t28-/m1/s1

AuxInfo 1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,23,21,19,15,11,7,25,26,27,28,29,3,30,33,31,32,34,36,37,35,38/E:(33,34)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,23,21,19,15,11,7,25,26,27,28,29,3,30,33,31,34,32,36,37,35,38/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s25;d3;;s27;;s3s29;s26;s28;d32s34s36s37;s1;s2;s4;s4;s4;s5;s5;s6;s6;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;s28;s29;s30;s30;s33;s34;/rC:;-.5,-.866,0;6.5,-12.9904,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;5.5,-11.2583,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;5,-10.3923,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;9.0981,-9.7583,0;9.5981,-10.6244,0;7.134,-14.3564,0;8.866,-13.3564,0;8,-13.8564,0;8.5981,-8.8923,0;6,-13.8564,0;11.4641,-11.8564,0;6.2679,-14.8564,0;11.0981,-13.2224,0;7.5,-12.9904,0;10.0981,-11.4904,0;9.732,-12.8564,0;10.5981,-12.3564,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;8.6651,-10.0083,0;9.5311,-9.5083,0;10.0311,-10.3744,0;9.1651,-10.8744,0;7.384,-14.7894,0;6.884,-13.9234,0;8.616,-12.9234,0;9.116,-13.7894,0;8.25,-14.2894,0;8.0981,-8.8923,0;8.8481,-8.4593,0;6.2679,-15.3564,0;11.5981,-13.2224,0;

Duplicates ChEBI191476_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191476_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191476_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191476_s0_p0.sdf

Formula	C₂₉H₅₈NO₇P
MW	563.75
InChIKey	URXBHXIAPOQMMQ-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	32
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.79
logP	8.0612
PSA	138.12
MR	158.193
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.58836
PM7_Total_Energy_ev	-6778.80955
PM7_Electronic_Energy_ev	-71557.53544
PM7_Dipole_Debye	3.76268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	576.63
PM7_COSMO_Volue_cubic_ang	811.22
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.708214962762356
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO
InChI	1/C29H58NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h9-10,28,31H,2-8,11-27,30H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H58NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h9-10,28,31H,2-8,11-27,30H2,1H3,(H,33,34)/b10-9-/t28-/m1/s1
AuxInfo	1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,23,21,19,15,11,7,25,26,27,28,29,3,30,33,31,32,34,36,37,35,38/E:(33,34)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,23,21,19,15,11,7,25,26,27,28,29,3,30,33,31,34,32,36,37,35,38/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s25;d3;;s27;;s3s29;s26;s28;d32s34s36s37;s1;s2;s4;s4;s4;s5;s5;s6;s6;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;s28;s29;s30;s30;s33;s34;/rC:;-.5,-.866,0;6.5,-12.9904,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;5.5,-11.2583,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;5,-10.3923,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;9.0981,-9.7583,0;9.5981,-10.6244,0;7.134,-14.3564,0;8.866,-13.3564,0;8,-13.8564,0;8.5981,-8.8923,0;6,-13.8564,0;11.4641,-11.8564,0;6.2679,-14.8564,0;11.0981,-13.2224,0;7.5,-12.9904,0;10.0981,-11.4904,0;9.732,-12.8564,0;10.5981,-12.3564,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;8.6651,-10.0083,0;9.5311,-9.5083,0;10.0311,-10.3744,0;9.1651,-10.8744,0;7.384,-14.7894,0;6.884,-13.9234,0;8.616,-12.9234,0;9.116,-13.7894,0;8.25,-14.2894,0;8.0981,-8.8923,0;8.8481,-8.4593,0;6.2679,-15.3564,0;11.5981,-13.2224,0;
Duplicates	ChEBI191476_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191476_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191476_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191476_s0_p0.sdf