CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188200_s0_p7 (102557)

Formula C₂₄H₄₈NO₆P

MW 477.62

InChIKey QKXTUVCRMVYDML-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 26

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.2906

PSA 122.67

MR 134.741

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.4498

PM7_Total_Energy_ev -5731.49328

PM7_Electronic_Energy_ev -57772.46155

PM7_Dipole_Debye 7.71482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 484.2

PM7_COSMO_Volue_cubic_ang 653.74

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.1434688003869717

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(1~{Z},12~{Z})-nonadeca-1,12-dienoxy]propyl] phosphate

SMILES C(=CCCCCCCCCCC=COCC(COP(=O)([O-])OCC[NH3+])O)CCCCCC

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

InChI 1/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/f/h25H

InChI_3D 1S/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/p+1/b8-7-,20-18-/t24-/m1/s1

AuxInfo 1/1/N:5,9,13,14,10,6,1,2,7,11,15,17,19,18,16,12,8,3,20,4,21,22,23,24,25,27,26,28,29,30,31,32/E:(27,28)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s2;s3;s5;s6;s7;s8;s9;s10s13;s11;s12;s15;s16;s17s18;;s20;;;s22s23;s20;;s24;;s4s22;s21;s23;d26s28s30s31;s1;s2;s3;s4;s5;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;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s27;s25;/rC:;-.5,-.866,0;-10.5,-.866,0;-11,-1.7321,0;-3,5.1962,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-2.5,4.3301,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-4.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-14.5,-9.5263,0;-14,-8.6603,0;-11,-3.4641,0;-12,-5.1962,0;-11.5,-4.3301,0;-15,-10.3923,0;-12.134,-7.4282,0;-10.634,-4.8301,0;-13.866,-6.4282,0;-10.5,-2.5981,0;-13.5,-7.7942,0;-12.5,-6.0622,0;-13,-6.9282,0;.5,0,0;-.25,-1.299,0;-10.75,-.433,0;-11.5,-1.7321,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-14.067,-9.7763,0;-14.933,-9.2763,0;-14.433,-8.4103,0;-13.567,-8.9103,0;-11.433,-3.2141,0;-10.567,-3.7141,0;-11.567,-5.4462,0;-12.433,-4.9462,0;-11.933,-4.0801,0;-14.567,-10.6423,0;-15.433,-10.1423,0;-10.201,-4.5801,0;-15.25,-10.8253,0;

Duplicates ChEBI188200_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p7.sdf

Formula	C₂₄H₄₈NO₆P
MW	477.62
InChIKey	QKXTUVCRMVYDML-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	26
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.2906
PSA	122.67
MR	134.741
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.4498
PM7_Total_Energy_ev	-5731.49328
PM7_Electronic_Energy_ev	-57772.46155
PM7_Dipole_Debye	7.71482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	484.2
PM7_COSMO_Volue_cubic_ang	653.74
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.1434688003869717
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(1~{Z},12~{Z})-nonadeca-1,12-dienoxy]propyl] phosphate
SMILES	C(=CCCCCCCCCCC=COCC(COP(=O)([O-])OCC[NH3+])O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/f/h25H
InChI_3D	1S/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/p+1/b8-7-,20-18-/t24-/m1/s1
AuxInfo	1/1/N:5,9,13,14,10,6,1,2,7,11,15,17,19,18,16,12,8,3,20,4,21,22,23,24,25,27,26,28,29,30,31,32/E:(27,28)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s2;s3;s5;s6;s7;s8;s9;s10s13;s11;s12;s15;s16;s17s18;;s20;;;s22s23;s20;;s24;;s4s22;s21;s23;d26s28s30s31;s1;s2;s3;s4;s5;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;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s27;s25;/rC:;-.5,-.866,0;-10.5,-.866,0;-11,-1.7321,0;-3,5.1962,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-2.5,4.3301,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-4.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-14.5,-9.5263,0;-14,-8.6603,0;-11,-3.4641,0;-12,-5.1962,0;-11.5,-4.3301,0;-15,-10.3923,0;-12.134,-7.4282,0;-10.634,-4.8301,0;-13.866,-6.4282,0;-10.5,-2.5981,0;-13.5,-7.7942,0;-12.5,-6.0622,0;-13,-6.9282,0;.5,0,0;-.25,-1.299,0;-10.75,-.433,0;-11.5,-1.7321,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-14.067,-9.7763,0;-14.933,-9.2763,0;-14.433,-8.4103,0;-13.567,-8.9103,0;-11.433,-3.2141,0;-10.567,-3.7141,0;-11.567,-5.4462,0;-12.433,-4.9462,0;-11.933,-4.0801,0;-14.567,-10.6423,0;-15.433,-10.1423,0;-10.201,-4.5801,0;-15.25,-10.8253,0;
Duplicates	ChEBI188200_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p7.sdf