CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187399_s0_p7 (101823)

Formula C₃₂H₆₂NO₈P

MW 619.82

InChIKey SQSTYOMQWKGVDX-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 34

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 8.19

logP 7.605

PSA 145.81

MR 173.994

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.46146

PM7_Total_Energy_ev -7496.39647

PM7_Electronic_Energy_ev -85614.87444

PM7_Dipole_Debye 8.71077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev 0.575

PM7_COSMO_Area_square_ang 620.52

PM7_COSMO_Volue_cubic_ang 800.54

PM7_Electron_Affinity_ev -0.575

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.022

PM7_Electronigativity_ev 4.022

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 1.7594609527953013

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

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

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

InChI 1/C32H62NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-21-19-16-14-12-10-8-6-4-2/h9,11,30H,3-8,10,12-29,33H2,1-2H3,(H,36,37)/f/h33H

InChI_3D 1S/C32H62NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-21-19-16-14-12-10-8-6-4-2/h9,11,30H,3-8,10,12-29,33H2,1-2H3,(H,36,37)/p+1/b11-9-/t30-/m1/s1

AuxInfo 1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,27,14,25,18,22,23,19,20,15,16,9,10,28,29,30,31,32,3,4,33,34,35,36,37,38,40,41,39,42/E:(36,37)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s19;s20;s21;s23;s24;s25s26;;s28;;;s30s31;s28;d3;d4;;;s3s30;s4s32;s29;s31;d36s37s40s41;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;s33;s33;s33;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-10.134,-15.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-10.134,-14.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-10.134,-13.2321,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-12.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-11.2321,0;-10.134,-8.2321,0;-10.134,-10.2321,0;-10.134,-9.2321,0;-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,-15.2321,0;-10.634,-15.2321,0;-10.134,-15.7321,0;-.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,-14.2321,0;-9.634,-14.2321,0;-.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,-13.2321,0;-9.634,-13.2321,0;-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,-12.2321,0;-9.634,-12.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-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 ChEBI187399_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187399_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187399_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187399_s0_p7.sdf

Formula	C₃₂H₆₂NO₈P
MW	619.82
InChIKey	SQSTYOMQWKGVDX-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	34
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	8.19
logP	7.605
PSA	145.81
MR	173.994
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.46146
PM7_Total_Energy_ev	-7496.39647
PM7_Electronic_Energy_ev	-85614.87444
PM7_Dipole_Debye	8.71077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	0.575
PM7_COSMO_Area_square_ang	620.52
PM7_COSMO_Volue_cubic_ang	800.54
PM7_Electron_Affinity_ev	-0.575
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.022
PM7_Electronigativity_ev	4.022
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	1.7594609527953013
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-tetradec-9-enoyl]oxy-2-tridecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C32H62NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-21-19-16-14-12-10-8-6-4-2/h9,11,30H,3-8,10,12-29,33H2,1-2H3,(H,36,37)/f/h33H
InChI_3D	1S/C32H62NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-21-19-16-14-12-10-8-6-4-2/h9,11,30H,3-8,10,12-29,33H2,1-2H3,(H,36,37)/p+1/b11-9-/t30-/m1/s1
AuxInfo	1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,27,14,25,18,22,23,19,20,15,16,9,10,28,29,30,31,32,3,4,33,34,35,36,37,38,40,41,39,42/E:(36,37)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s19;s20;s21;s23;s24;s25s26;;s28;;;s30s31;s28;d3;d4;;;s3s30;s4s32;s29;s31;d36s37s40s41;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;s33;s33;s33;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-10.134,-15.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-10.134,-14.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-10.134,-13.2321,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-12.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-11.2321,0;-10.134,-8.2321,0;-10.134,-10.2321,0;-10.134,-9.2321,0;-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,-15.2321,0;-10.634,-15.2321,0;-10.134,-15.7321,0;-.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,-14.2321,0;-9.634,-14.2321,0;-.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,-13.2321,0;-9.634,-13.2321,0;-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,-12.2321,0;-9.634,-12.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-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	ChEBI187399_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187399_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187399_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187399_s0_p7.sdf