CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179922_s0_p7 (95836)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey KNKLCYXFITTYGQ-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 17

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 8.94

logP 9.1075

PSA 145.81

MR 197.081

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.82994

PM7_Total_Energy_ev -8190.75772

PM7_Electronic_Energy_ev -98120.64142

PM7_Dipole_Debye 9.94408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 704.48

PM7_COSMO_Volue_cubic_ang 980.49

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 9.588

PM7_Global_Hardness_ev 4.794

PM7_Global_Softness_ev 0.20859407592824364

PM7_Chemical_Potential_ev -4.134

PM7_Electronigativity_ev 4.134

PM7_Back_Donation_Energy_ev -1.1985

PM7_Electrophilicity_ev 1.7824317897371715

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/p+1/b12-10-,13-11-,17-16-/t35-/m1/s1

AuxInfo 1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,27,28,31,32,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27s29;s28s30;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,13.4641,0;9.134,12.9641,0;7.5,2.5981,0;9.134,4.9641,0;10,17.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,14.4641,0;9.134,11.9641,0;6.5,2.5981,0;9.134,5.9641,0;10,16.4641,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,15.4641,0;9.134,10.9641,0;5.5,2.5981,0;9.134,6.9641,0;1,-3.4641,0;2.5,2.5981,0;9.134,9.9641,0;4.5,2.5981,0;9.134,7.9641,0;3.5,2.5981,0;9.134,8.9641,0;16,3.4641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;13,4.4641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,13.2141,0;8.701,13.2141,0;9.5,17.4641,0;10.5,17.4641,0;10,17.9641,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,14.4641,0;10.5,14.4641,0;9.634,11.9641,0;8.634,11.9641,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;10.5,16.4641,0;9.5,16.4641,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,15.4641,0;10.5,15.4641,0;9.634,10.9641,0;8.634,10.9641,0;5.5,3.0981,0;5.5,2.0981,0;8.634,6.9641,0;9.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;9.634,9.9641,0;8.634,9.9641,0;4.5,3.0981,0;4.5,2.0981,0;8.634,7.9641,0;9.634,7.9641,0;3.5,2.0981,0;3.5,3.0981,0;9.634,8.9641,0;8.634,8.9641,0;16,3.9641,0;16,2.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;

Duplicates ChEBI179922_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p7.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	KNKLCYXFITTYGQ-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	17
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	8.94
logP	9.1075
PSA	145.81
MR	197.081
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.82994
PM7_Total_Energy_ev	-8190.75772
PM7_Electronic_Energy_ev	-98120.64142
PM7_Dipole_Debye	9.94408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	704.48
PM7_COSMO_Volue_cubic_ang	980.49
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	9.588
PM7_Global_Hardness_ev	4.794
PM7_Global_Softness_ev	0.20859407592824364
PM7_Chemical_Potential_ev	-4.134
PM7_Electronigativity_ev	4.134
PM7_Back_Donation_Energy_ev	-1.1985
PM7_Electrophilicity_ev	1.7824317897371715
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/p+1/b12-10-,13-11-,17-16-/t35-/m1/s1
AuxInfo	1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,27,28,31,32,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27s29;s28s30;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,13.4641,0;9.134,12.9641,0;7.5,2.5981,0;9.134,4.9641,0;10,17.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,14.4641,0;9.134,11.9641,0;6.5,2.5981,0;9.134,5.9641,0;10,16.4641,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,15.4641,0;9.134,10.9641,0;5.5,2.5981,0;9.134,6.9641,0;1,-3.4641,0;2.5,2.5981,0;9.134,9.9641,0;4.5,2.5981,0;9.134,7.9641,0;3.5,2.5981,0;9.134,8.9641,0;16,3.4641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;13,4.4641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,13.2141,0;8.701,13.2141,0;9.5,17.4641,0;10.5,17.4641,0;10,17.9641,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,14.4641,0;10.5,14.4641,0;9.634,11.9641,0;8.634,11.9641,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;10.5,16.4641,0;9.5,16.4641,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,15.4641,0;10.5,15.4641,0;9.634,10.9641,0;8.634,10.9641,0;5.5,3.0981,0;5.5,2.0981,0;8.634,6.9641,0;9.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;9.634,9.9641,0;8.634,9.9641,0;4.5,3.0981,0;4.5,2.0981,0;8.634,7.9641,0;9.634,7.9641,0;3.5,2.0981,0;3.5,3.0981,0;9.634,8.9641,0;8.634,8.9641,0;16,3.9641,0;16,2.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;
Duplicates	ChEBI179922_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p7.sdf