CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178513_s0 (94639)

Formula C₄₀H₇₆NO₈P

MW 730.02

InChIKey IDILXQAESDAZFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 39

Unbranched_Chain 16

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 10.63

logP 10.7958

PSA 118.17

MR 210.386

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.84356

PM7_Total_Energy_ev -8667.21614

PM7_Electronic_Energy_ev -108304.74771

PM7_Dipole_Debye 20.23663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.625

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 735.09

PM7_COSMO_Volue_cubic_ang 1028.4

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 7.625

PM7_Energy_Gap_ev 6.813

PM7_Global_Hardness_ev 3.4065

PM7_Global_Softness_ev 0.2935564362248642

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -0.851625

PM7_Electrophilicity_ev 2.6120273374431235

OPENEYE_Name [(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C40H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-19-17-15-13-11-9-7-2/h15,17-18,20,38H,6-14,16,19,21-37H2,1-5H3

InChI_3D 1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-19-17-15-13-11-9-7-2/h15,17-18,20,38H,6-14,16,19,21-37H2,1-5H3/p+1/b17-15-,20-18-/t38-/m1/s1

AuxInfo 1/0/N:8,7,9,10,11,19,18,27,26,33,20,28,12,21,1,14,2,3,13,4,15,23,22,29,30,34,35,31,32,24,25,16,17,36,37,38,39,40,5,6,41,43,44,42,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:41+1,44-1/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s15;s13;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27s28;s29s31;s30s32;;s36;;;s38s39;s9s10s11s36;;d5;d6;;s5s38;s6s40;s37;s39;s42d45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s37;s38;s38;s39;s39;s40;/rC:;-.5,-.866,0;-10,9.268,0;-10.866,8.768,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10,16.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10,10.268,0;-10.866,7.768,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10,15.268,0;-1,1.7321,0;-10,11.268,0;-10.866,6.768,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10,14.268,0;-10,12.268,0;-10.866,5.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10,13.268,0;-10.866,4.768,0;-4.5,-.866,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-11.732,.268,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-9.567,9.018,0;-11.299,9.018,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,16.268,0;-9.5,16.268,0;-10,16.768,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,10.268,0;-9.5,10.268,0;-10.366,7.768,0;-11.366,7.768,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-9.5,15.268,0;-10.5,15.268,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,11.268,0;-9.5,11.268,0;-10.366,6.768,0;-11.366,6.768,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.5,14.268,0;-10.5,14.268,0;-10.5,12.268,0;-9.5,12.268,0;-10.366,5.768,0;-11.366,5.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,13.268,0;-10.5,13.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;

Duplicates ChEBI178513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178513_s0.sdf

Formula	C₄₀H₇₆NO₈P
MW	730.02
InChIKey	IDILXQAESDAZFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	39
Unbranched_Chain	16
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	10.63
logP	10.7958
PSA	118.17
MR	210.386
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.84356
PM7_Total_Energy_ev	-8667.21614
PM7_Electronic_Energy_ev	-108304.74771
PM7_Dipole_Debye	20.23663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.625
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	735.09
PM7_COSMO_Volue_cubic_ang	1028.4
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	7.625
PM7_Energy_Gap_ev	6.813
PM7_Global_Hardness_ev	3.4065
PM7_Global_Softness_ev	0.2935564362248642
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-0.851625
PM7_Electrophilicity_ev	2.6120273374431235
OPENEYE_Name	[(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C40H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-19-17-15-13-11-9-7-2/h15,17-18,20,38H,6-14,16,19,21-37H2,1-5H3
InChI_3D	1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-19-17-15-13-11-9-7-2/h15,17-18,20,38H,6-14,16,19,21-37H2,1-5H3/p+1/b17-15-,20-18-/t38-/m1/s1
AuxInfo	1/0/N:8,7,9,10,11,19,18,27,26,33,20,28,12,21,1,14,2,3,13,4,15,23,22,29,30,34,35,31,32,24,25,16,17,36,37,38,39,40,5,6,41,43,44,42,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:41+1,44-1/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s15;s13;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27s28;s29s31;s30s32;;s36;;;s38s39;s9s10s11s36;;d5;d6;;s5s38;s6s40;s37;s39;s42d45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s37;s38;s38;s39;s39;s40;/rC:;-.5,-.866,0;-10,9.268,0;-10.866,8.768,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10,16.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10,10.268,0;-10.866,7.768,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10,15.268,0;-1,1.7321,0;-10,11.268,0;-10.866,6.768,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10,14.268,0;-10,12.268,0;-10.866,5.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10,13.268,0;-10.866,4.768,0;-4.5,-.866,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-11.732,.268,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-9.567,9.018,0;-11.299,9.018,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,16.268,0;-9.5,16.268,0;-10,16.768,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,10.268,0;-9.5,10.268,0;-10.366,7.768,0;-11.366,7.768,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-9.5,15.268,0;-10.5,15.268,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,11.268,0;-9.5,11.268,0;-10.366,6.768,0;-11.366,6.768,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.5,14.268,0;-10.5,14.268,0;-10.5,12.268,0;-9.5,12.268,0;-10.366,5.768,0;-11.366,5.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,13.268,0;-10.5,13.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;
Duplicates	ChEBI178513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178513_s0.sdf