CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179930_s0_p7 (95851)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey XHZCVJOEDIGJKT-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.35

logP 9.1075

PSA 145.81

MR 197.081

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.10449

PM7_Total_Energy_ev -8190.14278

PM7_Electronic_Energy_ev -100492.33953

PM7_Dipole_Debye 7.60114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.314

PM7_COSMO_Area_square_ang 669.75

PM7_COSMO_Volue_cubic_ang 963.14

PM7_Electron_Affinity_ev -0.314

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.0753610760823875

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-dodecanoyloxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/p+1/b13-11-,16-15-,19-18-/t35-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,25,29,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21s25;s22;s24;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;6.366,-9.2942,0;4.5,2.5981,0;15.8923,-14.7942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;7.232,-9.7942,0;3.5,2.5981,0;15.0263,-14.2942,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;8.0981,-10.2942,0;2.5,2.5981,0;14.1602,-13.7942,0;1.5,-6.0622,0;2,-6.9282,0;8.9641,-10.7942,0;13.2942,-13.2942,0;9.8301,-11.2942,0;12.4282,-12.7942,0;10.6961,-11.7942,0;11.5622,-12.2942,0;8.5,-2.5981,0;8,-3.4641,0;5,-8.6603,0;6,-6.9282,0;5.5,-7.7942,0;9,-1.7321,0;3,-10.3923,0;5.5,-9.7942,0;7.866,-5.6962,0;6.134,-4.6962,0;4.5,-9.5263,0;6.366,-8.2942,0;7.5,-4.3301,0;6.5,-6.0622,0;7,-5.1962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;15.6423,-15.2272,0;16.1423,-14.3612,0;16.3253,-15.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;6.982,-10.2272,0;7.482,-9.3612,0;3.5,3.0981,0;3.5,2.0981,0;15.2763,-13.8612,0;14.7763,-14.7272,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;7.8481,-10.7272,0;8.3481,-9.8612,0;2.5,3.0981,0;2.5,2.0981,0;14.4102,-13.3612,0;13.9102,-14.2272,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;8.7141,-11.2272,0;9.2141,-10.3612,0;13.5442,-12.8612,0;13.0442,-13.7272,0;9.5801,-11.7272,0;10.0801,-10.8612,0;12.6782,-12.3612,0;12.1782,-13.2272,0;10.4461,-12.2272,0;10.9461,-11.3612,0;11.8122,-11.8612,0;11.3122,-12.7272,0;8.933,-2.8481,0;8.067,-2.3481,0;7.567,-3.2141,0;8.433,-3.7141,0;4.567,-8.4103,0;5.433,-8.9103,0;6.433,-7.1782,0;5.567,-6.6782,0;5.067,-7.5442,0;9.433,-1.9821,0;8.567,-1.4821,0;9.25,-1.299,0;

Duplicates ChEBI179930_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p7.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	XHZCVJOEDIGJKT-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.35
logP	9.1075
PSA	145.81
MR	197.081
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.10449
PM7_Total_Energy_ev	-8190.14278
PM7_Electronic_Energy_ev	-100492.33953
PM7_Dipole_Debye	7.60114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.314
PM7_COSMO_Area_square_ang	669.75
PM7_COSMO_Volue_cubic_ang	963.14
PM7_Electron_Affinity_ev	-0.314
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.0753610760823875
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-dodecanoyloxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/p+1/b13-11-,16-15-,19-18-/t35-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,25,29,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21s25;s22;s24;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;6.366,-9.2942,0;4.5,2.5981,0;15.8923,-14.7942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;7.232,-9.7942,0;3.5,2.5981,0;15.0263,-14.2942,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;8.0981,-10.2942,0;2.5,2.5981,0;14.1602,-13.7942,0;1.5,-6.0622,0;2,-6.9282,0;8.9641,-10.7942,0;13.2942,-13.2942,0;9.8301,-11.2942,0;12.4282,-12.7942,0;10.6961,-11.7942,0;11.5622,-12.2942,0;8.5,-2.5981,0;8,-3.4641,0;5,-8.6603,0;6,-6.9282,0;5.5,-7.7942,0;9,-1.7321,0;3,-10.3923,0;5.5,-9.7942,0;7.866,-5.6962,0;6.134,-4.6962,0;4.5,-9.5263,0;6.366,-8.2942,0;7.5,-4.3301,0;6.5,-6.0622,0;7,-5.1962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;15.6423,-15.2272,0;16.1423,-14.3612,0;16.3253,-15.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;6.982,-10.2272,0;7.482,-9.3612,0;3.5,3.0981,0;3.5,2.0981,0;15.2763,-13.8612,0;14.7763,-14.7272,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;7.8481,-10.7272,0;8.3481,-9.8612,0;2.5,3.0981,0;2.5,2.0981,0;14.4102,-13.3612,0;13.9102,-14.2272,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;8.7141,-11.2272,0;9.2141,-10.3612,0;13.5442,-12.8612,0;13.0442,-13.7272,0;9.5801,-11.7272,0;10.0801,-10.8612,0;12.6782,-12.3612,0;12.1782,-13.2272,0;10.4461,-12.2272,0;10.9461,-11.3612,0;11.8122,-11.8612,0;11.3122,-12.7272,0;8.933,-2.8481,0;8.067,-2.3481,0;7.567,-3.2141,0;8.433,-3.7141,0;4.567,-8.4103,0;5.433,-8.9103,0;6.433,-7.1782,0;5.567,-6.6782,0;5.067,-7.5442,0;9.433,-1.9821,0;8.567,-1.4821,0;9.25,-1.299,0;
Duplicates	ChEBI179930_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p7.sdf