CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177929_s0_p7 (94144)

Formula C₂₃H₄₂NO₇P

MW 475.56

InChIKey NTBBASCGALPTDC-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.8555

PSA 139.74

MR 129.66

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.04761

PM7_Total_Energy_ev -5823.16863

PM7_Electronic_Energy_ev -56472.1168

PM7_Dipole_Debye 9.52431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 459.36

PM7_COSMO_Volue_cubic_ang 622.16

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 1.927067891546704

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O

InChI 1/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/f/h24H

InChI_3D 1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/p+1/b4-3-,7-6-,10-9-/t22-/m1/s1

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,19,20,21,22,23,7,24,27,25,26,28,29,30,31,32/E:(27,28)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16s17;;s19;;;s21s22;s19;d7;;s23;;s7s21;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s8;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;s24;s24;s27;s24;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;9,-3.4641,0;8.5,-4.3301,0;5.5,-9.5263,0;6.5,-7.7942,0;6,-8.6603,0;9.5,-2.5981,0;3.5,-11.2583,0;8.366,-6.5622,0;6.866,-9.1603,0;6.634,-5.5622,0;5,-10.3923,0;8,-5.1962,0;7,-6.9282,0;7.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;9.433,-3.7141,0;8.567,-3.2141,0;8.067,-4.0801,0;8.933,-4.5801,0;5.067,-9.2763,0;5.933,-9.7763,0;6.933,-8.0442,0;6.067,-7.5442,0;5.567,-8.4103,0;9.933,-2.8481,0;9.067,-2.3481,0;6.866,-9.6603,0;9.75,-2.1651,0;

Duplicates ChEBI177929_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177929_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177929_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177929_s0_p7.sdf

Formula	C₂₃H₄₂NO₇P
MW	475.56
InChIKey	NTBBASCGALPTDC-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.8555
PSA	139.74
MR	129.66
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.04761
PM7_Total_Energy_ev	-5823.16863
PM7_Electronic_Energy_ev	-56472.1168
PM7_Dipole_Debye	9.52431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	459.36
PM7_COSMO_Volue_cubic_ang	622.16
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	1.927067891546704
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/f/h24H
InChI_3D	1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/p+1/b4-3-,7-6-,10-9-/t22-/m1/s1
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,19,20,21,22,23,7,24,27,25,26,28,29,30,31,32/E:(27,28)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16s17;;s19;;;s21s22;s19;d7;;s23;;s7s21;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s8;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;s24;s24;s27;s24;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;9,-3.4641,0;8.5,-4.3301,0;5.5,-9.5263,0;6.5,-7.7942,0;6,-8.6603,0;9.5,-2.5981,0;3.5,-11.2583,0;8.366,-6.5622,0;6.866,-9.1603,0;6.634,-5.5622,0;5,-10.3923,0;8,-5.1962,0;7,-6.9282,0;7.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;9.433,-3.7141,0;8.567,-3.2141,0;8.067,-4.0801,0;8.933,-4.5801,0;5.067,-9.2763,0;5.933,-9.7763,0;6.933,-8.0442,0;6.067,-7.5442,0;5.567,-8.4103,0;9.933,-2.8481,0;9.067,-2.3481,0;6.866,-9.6603,0;9.75,-2.1651,0;
Duplicates	ChEBI177929_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177929_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177929_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177929_s0_p7.sdf