CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182990_s0_p7 (97879)

Formula C₂₀H₄₂NO₇P

MW 439.53

InChIKey AKCHPDUNFXDCGC-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 23

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.8414

PSA 131.9

MR 117.072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.71768

PM7_Total_Energy_ev -5454.55329

PM7_Electronic_Energy_ev -50211.77422

PM7_Dipole_Debye 8.57199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev 0.944

PM7_COSMO_Area_square_ang 455.7

PM7_COSMO_Volue_cubic_ang 572.34

PM7_Electron_Affinity_ev -0.944

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -3.9655

PM7_Electronigativity_ev 3.9655

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 1.601506288827783

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

SMILES C(=CCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC)CCCCCCC

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

InChI 1/C20H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-20(25-2)18-26-16-19(22)17-28-29(23,24)27-15-14-21/h9-10,19-20,22H,3-8,11-18,21H2,1-2H3,(H,23,24)/f/h21H

InChI_3D 1S/C20H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-20(25-2)18-26-16-19(22)17-28-29(23,24)27-15-14-21/h9-10,19-20,22H,3-8,11-18,21H2,1-2H3,(H,23,24)/p+1/b10-9-/t19-,20+/m1/s1

AuxInfo 1/1/N:3,4,7,10,12,11,8,5,1,2,6,9,13,14,15,17,18,16,20,19,21,23,22,24,25,26,27,28,29/E:(23,24)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8;s10s11;s9;;s14;;;;s13s16;s17s18;s14;;s20;;s4s19;s16s17;s15;s18;d22s24s27s28;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;s20;s21;s21;s23;s21;/rC:;-.5,-.866,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;-3.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-15.5,-.866,0;-11.5,.134,0;-8.5,.134,0;-11.5,-1.866,0;-4.5,-1.866,0;-6.5,-.866,0;-12.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5,-1.366,0;-3.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-9.5,-.366,0;-9.5,-1.366,0;-4.5,-.366,0;-8.5,-1.366,0;-15.5,-.366,0;-15.5,-1.366,0;-8.067,.384,0;-16,-.866,0;

Duplicates ChEBI182990_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182990_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182990_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182990_s0_p7.sdf

Formula	C₂₀H₄₂NO₇P
MW	439.53
InChIKey	AKCHPDUNFXDCGC-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	23
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.8414
PSA	131.9
MR	117.072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.71768
PM7_Total_Energy_ev	-5454.55329
PM7_Electronic_Energy_ev	-50211.77422
PM7_Dipole_Debye	8.57199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	0.944
PM7_COSMO_Area_square_ang	455.7
PM7_COSMO_Volue_cubic_ang	572.34
PM7_Electron_Affinity_ev	-0.944
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-3.9655
PM7_Electronigativity_ev	3.9655
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	1.601506288827783
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxytetradec-6-enoxy]propyl] phosphate
SMILES	C(=CCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC
InChI	1/C20H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-20(25-2)18-26-16-19(22)17-28-29(23,24)27-15-14-21/h9-10,19-20,22H,3-8,11-18,21H2,1-2H3,(H,23,24)/f/h21H
InChI_3D	1S/C20H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-20(25-2)18-26-16-19(22)17-28-29(23,24)27-15-14-21/h9-10,19-20,22H,3-8,11-18,21H2,1-2H3,(H,23,24)/p+1/b10-9-/t19-,20+/m1/s1
AuxInfo	1/1/N:3,4,7,10,12,11,8,5,1,2,6,9,13,14,15,17,18,16,20,19,21,23,22,24,25,26,27,28,29/E:(23,24)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8;s10s11;s9;;s14;;;;s13s16;s17s18;s14;;s20;;s4s19;s16s17;s15;s18;d22s24s27s28;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;s20;s21;s21;s23;s21;/rC:;-.5,-.866,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;-3.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-15.5,-.866,0;-11.5,.134,0;-8.5,.134,0;-11.5,-1.866,0;-4.5,-1.866,0;-6.5,-.866,0;-12.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5,-1.366,0;-3.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-9.5,-.366,0;-9.5,-1.366,0;-4.5,-.366,0;-8.5,-1.366,0;-15.5,-.366,0;-15.5,-1.366,0;-8.067,.384,0;-16,-.866,0;
Duplicates	ChEBI182990_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182990_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182990_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182990_s0_p7.sdf