CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185137_s0_p0 (99799)

Formula C₂₉H₆₀NO₇P

MW 565.77

InChIKey BVNCTQAYPBVJJU-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 33

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 8.85

logP 8.2852

PSA 138.12

MR 158.667

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.4513

PM7_Total_Energy_ev -6806.36159

PM7_Electronic_Energy_ev -74742.72729

PM7_Dipole_Debye 1.69427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 569.68

PM7_COSMO_Volue_cubic_ang 789.95

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 2.7508771448364064

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] tetracosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OC(CO)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO

InChI 1/C29H60NO7P/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/h28,31H,2-27,30H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H60NO7P/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/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,9,7,5,3,25,26,27,28,29,1,30,33,31,32,34,36,37,35,38/E:(33,34)/F:2,4,6,8,10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,9,7,5,3,25,26,27,28,29,1,30,33,31,34,32,36,37,35,38/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s25;d1;;s27;;s1s29;s26;s28;d32s34s36s37;s2;s2;s2;s3;s3;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:;14.4545,-12.9641,0;-.5,-.866,0;13.5884,-12.4641,0;-1,-1.7321,0;12.7224,-11.9641,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-2,-3.4641,0;10.9904,-10.9641,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-.268,-4.4641,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-4.0981,.634,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.4641,3.7321,0;1.7321,.7321,0;-2.0981,4.0981,0;-.5,.866,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-3.6651,.384,0;-4.5311,.884,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;2.1651,.9821,0;-2.3481,4.5311,0;

Duplicates ChEBI185137_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p0.sdf

Formula	C₂₉H₆₀NO₇P
MW	565.77
InChIKey	BVNCTQAYPBVJJU-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	33
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	8.85
logP	8.2852
PSA	138.12
MR	158.667
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.4513
PM7_Total_Energy_ev	-6806.36159
PM7_Electronic_Energy_ev	-74742.72729
PM7_Dipole_Debye	1.69427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	569.68
PM7_COSMO_Volue_cubic_ang	789.95
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	2.7508771448364064
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] tetracosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OC(CO)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO
InChI	1/C29H60NO7P/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/h28,31H,2-27,30H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H60NO7P/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/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,9,7,5,3,25,26,27,28,29,1,30,33,31,32,34,36,37,35,38/E:(33,34)/F:2,4,6,8,10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,9,7,5,3,25,26,27,28,29,1,30,33,31,34,32,36,37,35,38/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s25;d1;;s27;;s1s29;s26;s28;d32s34s36s37;s2;s2;s2;s3;s3;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:;14.4545,-12.9641,0;-.5,-.866,0;13.5884,-12.4641,0;-1,-1.7321,0;12.7224,-11.9641,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-2,-3.4641,0;10.9904,-10.9641,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-.268,-4.4641,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-4.0981,.634,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.4641,3.7321,0;1.7321,.7321,0;-2.0981,4.0981,0;-.5,.866,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-3.6651,.384,0;-4.5311,.884,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;2.1651,.9821,0;-2.3481,4.5311,0;
Duplicates	ChEBI185137_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p0.sdf