CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45240_s0 (13503)

Formula C₃₆H₇₂NO₈P

MW 677.94

InChIKey CITHEXJVPOWHKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 37

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.78

logP 9.6834

PSA 118.17

MR 192.106

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.0575

PM7_Total_Energy_ev -8123.02938

PM7_Electronic_Energy_ev -94812.24701

PM7_Dipole_Debye 16.08776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 712.57

PM7_COSMO_Volue_cubic_ang 940.02

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 2.7032602291325696

OPENEYE_Name [(2~{R})-2,3-di(tetradecanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3

InChI_3D 1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,30,31,28,29,24,25,20,21,16,17,12,13,8,9,32,33,34,35,36,1,2,37,39,40,38,41,42,44,45,43,46/E:(3,4,5)(40,41)/CRV:37+1,40-1/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;;s32;;;s34s35;s5s6s7s32;;d1;d2;;s1s34;s2s36;s33;s35;s38d41s44s45;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;/rC:;-4,1.7321,0;-6.5,-11.2583,0;-17,1.732,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-6,-10.3923,0;-16,1.732,0;-1,-1.7321,0;-6,1.7321,0;-5.5,-9.5263,0;-15,1.732,0;-1.5,-2.5981,0;-7,1.7321,0;-5,-8.6603,0;-14,1.732,0;-2,-3.4641,0;-8,1.7321,0;-4.5,-7.7942,0;-13,1.732,0;-2.5,-4.3301,0;-9,1.7321,0;-4,-6.9282,0;-12,1.732,0;-3,-5.1962,0;-10,1.7321,0;-3.5,-6.0622,0;-11,1.7321,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-17,1.232,0;-17,2.232,0;-17.5,1.732,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.933,-.616,0;-.067,-1.116,0;-5,2.2321,0;-5,1.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-16,2.232,0;-16,1.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6,2.2321,0;-6,1.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-15,1.232,0;-15,2.232,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7,2.2321,0;-7,1.2321,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-14,1.232,0;-14,2.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8,2.2321,0;-8,1.2321,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-13,1.232,0;-13,2.232,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-9,2.2321,0;-9,1.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-12,1.232,0;-12,2.232,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10,2.2321,0;-10,1.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-11,1.2321,0;-11,2.2321,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;

Duplicates ChEBI45240_s0;ChEBI241349_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45240_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45240_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45240_s0.sdf

Formula	C₃₆H₇₂NO₈P
MW	677.94
InChIKey	CITHEXJVPOWHKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	37
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.78
logP	9.6834
PSA	118.17
MR	192.106
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.0575
PM7_Total_Energy_ev	-8123.02938
PM7_Electronic_Energy_ev	-94812.24701
PM7_Dipole_Debye	16.08776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	712.57
PM7_COSMO_Volue_cubic_ang	940.02
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	2.7032602291325696
OPENEYE_Name	[(2~{R})-2,3-di(tetradecanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3
InChI_3D	1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,30,31,28,29,24,25,20,21,16,17,12,13,8,9,32,33,34,35,36,1,2,37,39,40,38,41,42,44,45,43,46/E:(3,4,5)(40,41)/CRV:37+1,40-1/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;;s32;;;s34s35;s5s6s7s32;;d1;d2;;s1s34;s2s36;s33;s35;s38d41s44s45;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;/rC:;-4,1.7321,0;-6.5,-11.2583,0;-17,1.732,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-6,-10.3923,0;-16,1.732,0;-1,-1.7321,0;-6,1.7321,0;-5.5,-9.5263,0;-15,1.732,0;-1.5,-2.5981,0;-7,1.7321,0;-5,-8.6603,0;-14,1.732,0;-2,-3.4641,0;-8,1.7321,0;-4.5,-7.7942,0;-13,1.732,0;-2.5,-4.3301,0;-9,1.7321,0;-4,-6.9282,0;-12,1.732,0;-3,-5.1962,0;-10,1.7321,0;-3.5,-6.0622,0;-11,1.7321,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-17,1.232,0;-17,2.232,0;-17.5,1.732,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.933,-.616,0;-.067,-1.116,0;-5,2.2321,0;-5,1.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-16,2.232,0;-16,1.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6,2.2321,0;-6,1.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-15,1.232,0;-15,2.232,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7,2.2321,0;-7,1.2321,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-14,1.232,0;-14,2.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8,2.2321,0;-8,1.2321,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-13,1.232,0;-13,2.232,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-9,2.2321,0;-9,1.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-12,1.232,0;-12,2.232,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10,2.2321,0;-10,1.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-11,1.2321,0;-11,2.2321,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;
Duplicates	ChEBI45240_s0;ChEBI241349_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45240_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45240_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45240_s0.sdf