CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185137_s0_p7 (99800)

Formula C₂₉H₆₀NO₇P

MW 565.77

InChIKey BVNCTQAYPBVJJU-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 98

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.19

logP 6.8681

PSA 139.74

MR 159.924

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.72831

PM7_Total_Energy_ev -6805.69484

PM7_Electronic_Energy_ev -73866.63836

PM7_Dipole_Debye 7.65154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev 0.485

PM7_COSMO_Area_square_ang 588.93

PM7_COSMO_Volue_cubic_ang 773.92

PM7_Electron_Affinity_ev -0.485

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 9.174

PM7_Global_Hardness_ev 4.587

PM7_Global_Softness_ev 0.21800741225201656

PM7_Chemical_Potential_ev -4.102

PM7_Electronigativity_ev 4.102

PM7_Back_Donation_Energy_ev -1.14675

PM7_Electrophilicity_ev 1.8341403967734904

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-hydroxy-2-tetracosanoyloxy-propyl] phosphate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OC(CO)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])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/h30H

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)/p+1/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:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;3,6.9282,0;2.5,6.0622,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;3.5,7.7942,0;1,0,0;.634,4.8301,0;1.7321,.7321,0;2.366,3.8301,0;-.5,.866,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;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;2.567,7.1782,0;3.433,6.6782,0;2.067,6.3122,0;2.933,5.8122,0;1.116,1.6651,0;.616,.799,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;2.1651,.9821,0;3.75,8.2272,0;

Duplicates ChEBI185137_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p7.sdf

Formula	C₂₉H₆₀NO₇P
MW	565.77
InChIKey	BVNCTQAYPBVJJU-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	98
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.19
logP	6.8681
PSA	139.74
MR	159.924
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.72831
PM7_Total_Energy_ev	-6805.69484
PM7_Electronic_Energy_ev	-73866.63836
PM7_Dipole_Debye	7.65154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	0.485
PM7_COSMO_Area_square_ang	588.93
PM7_COSMO_Volue_cubic_ang	773.92
PM7_Electron_Affinity_ev	-0.485
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	9.174
PM7_Global_Hardness_ev	4.587
PM7_Global_Softness_ev	0.21800741225201656
PM7_Chemical_Potential_ev	-4.102
PM7_Electronigativity_ev	4.102
PM7_Back_Donation_Energy_ev	-1.14675
PM7_Electrophilicity_ev	1.8341403967734904
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-hydroxy-2-tetracosanoyloxy-propyl] phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OC(CO)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])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/h30H
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)/p+1/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:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;3,6.9282,0;2.5,6.0622,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;3.5,7.7942,0;1,0,0;.634,4.8301,0;1.7321,.7321,0;2.366,3.8301,0;-.5,.866,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;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;2.567,7.1782,0;3.433,6.6782,0;2.067,6.3122,0;2.933,5.8122,0;1.116,1.6651,0;.616,.799,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;2.1651,.9821,0;3.75,8.2272,0;
Duplicates	ChEBI185137_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185137_s0_p7.sdf