CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195407_s0_p7 (108504)

Formula C₃₅H₆₈NO₈P

MW 661.9

InChIKey ADLQHCPAMORLQC-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 37

Unbranched_Chain 15

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 9.67

logP 8.7753

PSA 145.81

MR 188.415

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -497.65377

PM7_Total_Energy_ev -7945.75972

PM7_Electronic_Energy_ev -85816.73592

PM7_Dipole_Debye 7.84061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 716.69

PM7_COSMO_Volue_cubic_ang 883.01

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 9.438

PM7_Global_Hardness_ev 4.719

PM7_Global_Softness_ev 0.21190930281839374

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.17975

PM7_Electrophilicity_ev 2.1284513668150034

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

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

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

InChI 1/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33H,3-12,14,16-32,36H2,1-2H3,(H,39,40)/f/h36H

InChI_3D 1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33H,3-12,14,16-32,36H2,1-2H3,(H,39,40)/p+1/b15-13-/t33-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,26,7,28,1,30,2,8,29,14,20,27,24,25,21,22,15,16,9,10,31,32,33,34,35,3,4,36,37,38,39,40,41,43,44,42,45/E:(39,40)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20s21;s22;s23;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d3;d4;;;s3s33;s4s35;s32;s34;d39s40s43s44;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;s36;s36;s36;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-3,5.1962,0;-10.134,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-2.5,4.3301,0;-10.134,-15.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-2,3.4641,0;-10.134,-14.2321,0;-1.5,2.5981,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-9.634,-16.2321,0;-10.634,-16.2321,0;-10.134,-16.7321,0;-.933,.616,0;-.067,1.116,0;-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;-2.933,4.0801,0;-2.067,4.5801,0;-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;-2.433,3.2141,0;-1.567,3.7141,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-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 ChEBI195407_s0_p7;ChEBI195408_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195407_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195407_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195407_s0_p7.sdf

Formula	C₃₅H₆₈NO₈P
MW	661.9
InChIKey	ADLQHCPAMORLQC-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	37
Unbranched_Chain	15
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	9.67
logP	8.7753
PSA	145.81
MR	188.415
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-497.65377
PM7_Total_Energy_ev	-7945.75972
PM7_Electronic_Energy_ev	-85816.73592
PM7_Dipole_Debye	7.84061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	716.69
PM7_COSMO_Volue_cubic_ang	883.01
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	9.438
PM7_Global_Hardness_ev	4.719
PM7_Global_Softness_ev	0.21190930281839374
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.17975
PM7_Electrophilicity_ev	2.1284513668150034
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCC
InChI	1/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33H,3-12,14,16-32,36H2,1-2H3,(H,39,40)/f/h36H
InChI_3D	1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,33H,3-12,14,16-32,36H2,1-2H3,(H,39,40)/p+1/b15-13-/t33-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,26,7,28,1,30,2,8,29,14,20,27,24,25,21,22,15,16,9,10,31,32,33,34,35,3,4,36,37,38,39,40,41,43,44,42,45/E:(39,40)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20s21;s22;s23;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d3;d4;;;s3s33;s4s35;s32;s34;d39s40s43s44;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;s36;s36;s36;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-3,5.1962,0;-10.134,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-2.5,4.3301,0;-10.134,-15.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-2,3.4641,0;-10.134,-14.2321,0;-1.5,2.5981,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-9.634,-16.2321,0;-10.634,-16.2321,0;-10.134,-16.7321,0;-.933,.616,0;-.067,1.116,0;-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;-2.933,4.0801,0;-2.067,4.5801,0;-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;-2.433,3.2141,0;-1.567,3.7141,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-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	ChEBI195407_s0_p7;ChEBI195408_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195407_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195407_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195407_s0_p7.sdf