CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189027_s0_p0 (103298)

Formula C₂₁H₄₄NO₇P

MW 453.55

InChIKey NODVTQAWFIGEPX-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 24

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.6486

PSA 130.28

MR 120.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.55823

PM7_Total_Energy_ev -5605.19423

PM7_Electronic_Energy_ev -52234.06116

PM7_Dipole_Debye 4.28375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 474.74

PM7_COSMO_Volue_cubic_ang 600.02

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.7622553935057788

OPENEYE_Name 2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentadec-6-enoxy]propyl] hydrogen phosphate

SMILES C(=CCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=C/CCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)O)O)OC

InChI 1/C21H44NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26-2)19-27-17-20(23)18-29-30(24,25)28-16-15-22/h10-11,20-21,23H,3-9,12-19,22H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H44NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26-2)19-27-17-20(23)18-29-30(24,25)28-16-15-22/h10-11,20-21,23H,3-9,12-19,22H2,1-2H3,(H,24,25)/b11-10-/t20-,21+/m1/s1

AuxInfo 1/1/N:3,4,7,10,12,13,11,8,5,1,2,6,9,14,15,16,18,19,17,21,20,22,24,23,25,26,27,28,29,30/E:(24,25)/F:3,4,7,10,12,13,11,8,5,1,2,6,9,14,15,16,18,19,17,21,20,22,24,25,23,26,27,28,29,30/rA:74cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8;s10;s11s12;s9;;s15;;;;s14s17;s18s19;s15;;s21;;s4s20;s17s18;s16;s19;d23s25s28s29;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;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;s21;s22;s22;s24;s25;/rC:;-.5,-.866,0;-4,6.9282,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-3.5,-.866,0;-11.5,-3.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-12.5,-.866,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,-1.366,0;-3.5,-.366,0;-11,-3.866,0;-12,-3.866,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-8.067,-2.116,0;-11.933,.384,0;

Duplicates ChEBI189027_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189027_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189027_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189027_s0_p0.sdf

Formula	C₂₁H₄₄NO₇P
MW	453.55
InChIKey	NODVTQAWFIGEPX-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	24
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.6486
PSA	130.28
MR	120.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.55823
PM7_Total_Energy_ev	-5605.19423
PM7_Electronic_Energy_ev	-52234.06116
PM7_Dipole_Debye	4.28375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	474.74
PM7_COSMO_Volue_cubic_ang	600.02
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.7622553935057788
OPENEYE_Name	2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentadec-6-enoxy]propyl] hydrogen phosphate
SMILES	C(=CCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)O)O)OC
InChI	1/C21H44NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26-2)19-27-17-20(23)18-29-30(24,25)28-16-15-22/h10-11,20-21,23H,3-9,12-19,22H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H44NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26-2)19-27-17-20(23)18-29-30(24,25)28-16-15-22/h10-11,20-21,23H,3-9,12-19,22H2,1-2H3,(H,24,25)/b11-10-/t20-,21+/m1/s1
AuxInfo	1/1/N:3,4,7,10,12,13,11,8,5,1,2,6,9,14,15,16,18,19,17,21,20,22,24,23,25,26,27,28,29,30/E:(24,25)/F:3,4,7,10,12,13,11,8,5,1,2,6,9,14,15,16,18,19,17,21,20,22,24,25,23,26,27,28,29,30/rA:74cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8;s10;s11s12;s9;;s15;;;;s14s17;s18s19;s15;;s21;;s4s20;s17s18;s16;s19;d23s25s28s29;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;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;s21;s22;s22;s24;s25;/rC:;-.5,-.866,0;-4,6.9282,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-3.5,-.866,0;-11.5,-3.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-12.5,-.866,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,-1.366,0;-3.5,-.366,0;-11,-3.866,0;-12,-3.866,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-8.067,-2.116,0;-11.933,.384,0;
Duplicates	ChEBI189027_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189027_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189027_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189027_s0_p0.sdf