CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178375_s0_p7 (94512)

Formula C₃₇H₇₂NO₈P

MW 689.95

InChIKey FRVMGRXJASHDMF-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

Unbranched_Chain 18

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 10.66

logP 9.5555

PSA 145.81

MR 198.029

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.04308

PM7_Total_Energy_ev -8246.51857

PM7_Electronic_Energy_ev -100210.14571

PM7_Dipole_Debye 11.54671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev 0.271

PM7_COSMO_Area_square_ang 702.73

PM7_COSMO_Volue_cubic_ang 971.28

PM7_Electron_Affinity_ev -0.271

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.0048462407672805

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(~{Z})-nonadec-9-enoyl]oxy-2-tridecanoyloxy-propyl] phosphate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCCC

InChI 1/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,38H2,1-2H3,(H,41,42)/p+1/b18-17-/t35-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,32,14,8,2,1,7,13,30,19,25,27,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,21.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,20.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,19.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,18.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,17.2942,0;-2.366,14.2942,0;-2.366,16.2942,0;-2.366,15.2942,0;4.5,7.7942,0;3.5,7.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;5.5,7.7942,0;-5,6.9282,0;-3.232,8.7942,0;1.5,8.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;2.5,7.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,21.2942,0;-1.866,21.2942,0;-2.366,21.7942,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,20.2942,0;-2.866,20.2942,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,19.2942,0;-2.866,19.2942,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.866,17.2942,0;-2.866,17.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,16.2942,0;-2.866,16.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;4.5,8.2942,0;4.5,7.2942,0;3.5,7.2942,0;3.5,8.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;5.5,8.2942,0;5.5,7.2942,0;6,7.7942,0;

Duplicates ChEBI178375_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178375_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178375_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178375_s0_p7.sdf

Formula	C₃₇H₇₂NO₈P
MW	689.95
InChIKey	FRVMGRXJASHDMF-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
Unbranched_Chain	18
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	10.66
logP	9.5555
PSA	145.81
MR	198.029
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.04308
PM7_Total_Energy_ev	-8246.51857
PM7_Electronic_Energy_ev	-100210.14571
PM7_Dipole_Debye	11.54671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	0.271
PM7_COSMO_Area_square_ang	702.73
PM7_COSMO_Volue_cubic_ang	971.28
PM7_Electron_Affinity_ev	-0.271
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.0048462407672805
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-nonadec-9-enoyl]oxy-2-tridecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI	1/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,38H2,1-2H3,(H,41,42)/p+1/b18-17-/t35-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,32,14,8,2,1,7,13,30,19,25,27,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,21.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,20.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,19.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,18.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,17.2942,0;-2.366,14.2942,0;-2.366,16.2942,0;-2.366,15.2942,0;4.5,7.7942,0;3.5,7.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;5.5,7.7942,0;-5,6.9282,0;-3.232,8.7942,0;1.5,8.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;2.5,7.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,21.2942,0;-1.866,21.2942,0;-2.366,21.7942,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,20.2942,0;-2.866,20.2942,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,19.2942,0;-2.866,19.2942,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.866,17.2942,0;-2.866,17.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,16.2942,0;-2.866,16.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;4.5,8.2942,0;4.5,7.2942,0;3.5,7.2942,0;3.5,8.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;5.5,8.2942,0;5.5,7.2942,0;6,7.7942,0;
Duplicates	ChEBI178375_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178375_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178375_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178375_s0_p7.sdf