CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185100_s0_p7 (99766)

Formula C₃₃H₆₄NO₈P

MW 633.84

InChIKey FGWIVUFUAVCXMN-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 35

Unbranched_Chain 13

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 8.68

logP 7.9951

PSA 145.81

MR 178.801

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.4554

PM7_Total_Energy_ev -7646.35314

PM7_Electronic_Energy_ev -87942.48821

PM7_Dipole_Debye 8.75178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev 0.575

PM7_COSMO_Area_square_ang 641.57

PM7_COSMO_Volue_cubic_ang 890.41

PM7_Electron_Affinity_ev -0.575

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.021

PM7_Electronigativity_ev 4.021

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 1.758968777197563

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

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC)CCCC

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

InChI 1/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38)/f/h34H

InChI_3D 1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38)/p+1/b11-9-/t31-/m1/s1

AuxInfo 1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,28,14,27,18,25,22,23,19,20,15,16,9,10,29,30,31,32,33,3,4,34,35,36,37,38,39,41,42,40,43/E:(37,38)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s19;s20;s21;s23;s24;s25;s26s27;;s29;;;s31s32;s29;d3;d4;;;s3s31;s4s33;s30;s32;d37s38s41s42;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;s34;s34;s34;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-10.134,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-10.134,-15.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-10.134,-14.2321,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-13.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-12.2321,0;-10.134,-8.2321,0;-10.134,-11.2321,0;-10.134,-9.2321,0;-10.134,-10.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.634,-16.2321,0;-10.634,-16.2321,0;-10.134,-16.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;

Duplicates ChEBI185100_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185100_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185100_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185100_s0_p7.sdf

Formula	C₃₃H₆₄NO₈P
MW	633.84
InChIKey	FGWIVUFUAVCXMN-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	35
Unbranched_Chain	13
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	8.68
logP	7.9951
PSA	145.81
MR	178.801
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.4554
PM7_Total_Energy_ev	-7646.35314
PM7_Electronic_Energy_ev	-87942.48821
PM7_Dipole_Debye	8.75178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	0.575
PM7_COSMO_Area_square_ang	641.57
PM7_COSMO_Volue_cubic_ang	890.41
PM7_Electron_Affinity_ev	-0.575
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.021
PM7_Electronigativity_ev	4.021
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	1.758968777197563
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-tetradecanoyloxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38)/f/h34H
InChI_3D	1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38)/p+1/b11-9-/t31-/m1/s1
AuxInfo	1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,28,14,27,18,25,22,23,19,20,15,16,9,10,29,30,31,32,33,3,4,34,35,36,37,38,39,41,42,40,43/E:(37,38)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s19;s20;s21;s23;s24;s25;s26s27;;s29;;;s31s32;s29;d3;d4;;;s3s31;s4s33;s30;s32;d37s38s41s42;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;s34;s34;s34;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-10.134,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-10.134,-15.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-10.134,-14.2321,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-13.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-12.2321,0;-10.134,-8.2321,0;-10.134,-11.2321,0;-10.134,-9.2321,0;-10.134,-10.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.634,-16.2321,0;-10.634,-16.2321,0;-10.134,-16.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
Duplicates	ChEBI185100_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185100_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185100_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185100_s0_p7.sdf