CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187481_s0 (101904)

Formula C₃₉H₇₂NO₈P

MW 713.97

InChIKey IMNIZIPMIQIJEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 37

Unbranched_Chain 17

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 9.89

logP 10.1817

PSA 118.17

MR 205.105

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.6407

PM7_Total_Energy_ev -8489.3009

PM7_Electronic_Energy_ev -109491.60203

PM7_Dipole_Debye 17.77953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 671.81

PM7_COSMO_Volue_cubic_ang 1057.46

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.622925270830547

OPENEYE_Name [(2~{R})-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C39H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,22,24,37H,6-13,15,17-18,21,23,25-36H2,1-5H3

InChI_3D 1S/C39H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,22,24,37H,6-13,15,17-18,21,23,25-36H2,1-5H3/p+1/b16-14-,20-19-,24-22-/t37-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,20,21,26,27,23,29,17,31,6,33,4,34,15,2,1,14,3,32,5,30,16,28,22,24,25,18,19,35,36,37,38,39,7,8,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s11s12s13s35;;d7;d8;;s7s37;s8s39;s36;s38;s41d44s47s48;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s37;s38;s38;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,.9641,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,-11.0359,0;6,11.4641,0;7,10.4641,0;5,10.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,-.0359,0;3.5,2.5981,0;-1,-5.1962,0;6.866,-10.0359,0;1.5,2.5981,0;-2,-3.4641,0;6.866,-1.0359,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,-9.0359,0;6.866,-2.0359,0;6.866,-8.0359,0;6.866,-3.0359,0;6.866,-7.0359,0;6.866,-4.0359,0;6.866,-6.0359,0;6.866,-5.0359,0;6,9.4641,0;6,8.4641,0;6,2.4641,0;6,4.4641,0;6,3.4641,0;6,10.4641,0;5,6.4641,0;7.7321,1.4641,0;5,1.7321,0;7,6.4641,0;6,1.4641,0;5,3.4641,0;6,7.4641,0;6,5.4641,0;6,6.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.366,-11.0359,0;6.366,-11.0359,0;6.866,-11.5359,0;5.5,11.4641,0;6.5,11.4641,0;6,11.9641,0;7,10.9641,0;7,9.9641,0;7.5,10.4641,0;5,9.9641,0;5,10.9641,0;4.5,10.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.366,-.0359,0;6.366,-.0359,0;3.5,2.0981,0;3.5,3.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,-10.0359,0;7.366,-10.0359,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,-1.0359,0;6.366,-1.0359,0;2.5,2.0981,0;2.5,3.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,-9.0359,0;7.366,-9.0359,0;7.366,-2.0359,0;6.366,-2.0359,0;6.366,-8.0359,0;7.366,-8.0359,0;7.366,-3.0359,0;6.366,-3.0359,0;6.366,-7.0359,0;7.366,-7.0359,0;7.366,-4.0359,0;6.366,-4.0359,0;6.366,-6.0359,0;7.366,-6.0359,0;7.366,-5.0359,0;6.366,-5.0359,0;5.5,9.4641,0;6.5,9.4641,0;6.5,8.4641,0;5.5,8.4641,0;6.5,2.4641,0;5.5,2.4641,0;5.5,4.4641,0;6.5,4.4641,0;6.5,3.4641,0;

Duplicates ChEBI187481_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187481_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187481_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187481_s0.sdf

Formula	C₃₉H₇₂NO₈P
MW	713.97
InChIKey	IMNIZIPMIQIJEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	37
Unbranched_Chain	17
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	9.89
logP	10.1817
PSA	118.17
MR	205.105
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.6407
PM7_Total_Energy_ev	-8489.3009
PM7_Electronic_Energy_ev	-109491.60203
PM7_Dipole_Debye	17.77953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	671.81
PM7_COSMO_Volue_cubic_ang	1057.46
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.622925270830547
OPENEYE_Name	[(2~{R})-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C39H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,22,24,37H,6-13,15,17-18,21,23,25-36H2,1-5H3
InChI_3D	1S/C39H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,22,24,37H,6-13,15,17-18,21,23,25-36H2,1-5H3/p+1/b16-14-,20-19-,24-22-/t37-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,20,21,26,27,23,29,17,31,6,33,4,34,15,2,1,14,3,32,5,30,16,28,22,24,25,18,19,35,36,37,38,39,7,8,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s11s12s13s35;;d7;d8;;s7s37;s8s39;s36;s38;s41d44s47s48;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s37;s38;s38;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,.9641,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,-11.0359,0;6,11.4641,0;7,10.4641,0;5,10.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,-.0359,0;3.5,2.5981,0;-1,-5.1962,0;6.866,-10.0359,0;1.5,2.5981,0;-2,-3.4641,0;6.866,-1.0359,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,-9.0359,0;6.866,-2.0359,0;6.866,-8.0359,0;6.866,-3.0359,0;6.866,-7.0359,0;6.866,-4.0359,0;6.866,-6.0359,0;6.866,-5.0359,0;6,9.4641,0;6,8.4641,0;6,2.4641,0;6,4.4641,0;6,3.4641,0;6,10.4641,0;5,6.4641,0;7.7321,1.4641,0;5,1.7321,0;7,6.4641,0;6,1.4641,0;5,3.4641,0;6,7.4641,0;6,5.4641,0;6,6.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.366,-11.0359,0;6.366,-11.0359,0;6.866,-11.5359,0;5.5,11.4641,0;6.5,11.4641,0;6,11.9641,0;7,10.9641,0;7,9.9641,0;7.5,10.4641,0;5,9.9641,0;5,10.9641,0;4.5,10.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.366,-.0359,0;6.366,-.0359,0;3.5,2.0981,0;3.5,3.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,-10.0359,0;7.366,-10.0359,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,-1.0359,0;6.366,-1.0359,0;2.5,2.0981,0;2.5,3.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,-9.0359,0;7.366,-9.0359,0;7.366,-2.0359,0;6.366,-2.0359,0;6.366,-8.0359,0;7.366,-8.0359,0;7.366,-3.0359,0;6.366,-3.0359,0;6.366,-7.0359,0;7.366,-7.0359,0;7.366,-4.0359,0;6.366,-4.0359,0;6.366,-6.0359,0;7.366,-6.0359,0;7.366,-5.0359,0;6.366,-5.0359,0;5.5,9.4641,0;6.5,9.4641,0;6.5,8.4641,0;5.5,8.4641,0;6.5,2.4641,0;5.5,2.4641,0;5.5,4.4641,0;6.5,4.4641,0;6.5,3.4641,0;
Duplicates	ChEBI187481_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187481_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187481_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187481_s0.sdf