CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185034_s0_p7 (99707)

Formula C₂₂H₄₂NO₇P

MW 463.55

InChIKey MTNRBVAOFPGYKP-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 24

Unbranched_Chain 16

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 3.01

logP 3.6894

PSA 139.74

MR 125.327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.51152

PM7_Total_Energy_ev -5700.816

PM7_Electronic_Energy_ev -52574.8902

PM7_Dipole_Debye 10.09341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 475.36

PM7_COSMO_Volue_cubic_ang 603.45

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 1.85079945167572

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

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

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

InChI 1/C22H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h5-6,8-9,21,24H,2-4,7,10-20,23H2,1H3,(H,26,27)/f/h23H

InChI_3D 1S/C22H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h5-6,8-9,21,24H,2-4,7,10-20,23H2,1H3,(H,26,27)/p+1/b6-5-,9-8-/t21-/m1/s1

AuxInfo 1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,21,22,5,23,26,24,25,27,28,29,30,31/E:(26,27)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;;s18;;;s20s21;s18;d5;;s22;;s5s20;s19;s21;d25s27s29s30;s1;s2;s3;s4;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;s23;s23;s26;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-9.5,2.5981,0;-9,3.4641,0;-6,8.6603,0;-7,6.9282,0;-6.5,7.7942,0;-10,1.7321,0;-4,10.3923,0;-8.866,5.6962,0;-7.366,8.2942,0;-7.134,4.6962,0;-5.5,9.5263,0;-8.5,4.3301,0;-7.5,6.0622,0;-8,5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;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;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-9.933,2.8481,0;-9.067,2.3481,0;-8.567,3.2141,0;-9.433,3.7141,0;-5.567,8.4103,0;-6.433,8.9103,0;-7.433,7.1782,0;-6.567,6.6782,0;-6.067,7.5442,0;-10.433,1.9821,0;-9.567,1.4821,0;-7.366,8.7942,0;-10.25,1.299,0;

Duplicates ChEBI185034_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185034_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185034_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185034_s0_p7.sdf

Formula	C₂₂H₄₂NO₇P
MW	463.55
InChIKey	MTNRBVAOFPGYKP-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	24
Unbranched_Chain	16
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	3.01
logP	3.6894
PSA	139.74
MR	125.327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.51152
PM7_Total_Energy_ev	-5700.816
PM7_Electronic_Energy_ev	-52574.8902
PM7_Dipole_Debye	10.09341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	475.36
PM7_COSMO_Volue_cubic_ang	603.45
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	1.85079945167572
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-hydroxy-propyl] phosphate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C22H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h5-6,8-9,21,24H,2-4,7,10-20,23H2,1H3,(H,26,27)/f/h23H
InChI_3D	1S/C22H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h5-6,8-9,21,24H,2-4,7,10-20,23H2,1H3,(H,26,27)/p+1/b6-5-,9-8-/t21-/m1/s1
AuxInfo	1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,21,22,5,23,26,24,25,27,28,29,30,31/E:(26,27)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;;s18;;;s20s21;s18;d5;;s22;;s5s20;s19;s21;d25s27s29s30;s1;s2;s3;s4;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;s23;s23;s26;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-9.5,2.5981,0;-9,3.4641,0;-6,8.6603,0;-7,6.9282,0;-6.5,7.7942,0;-10,1.7321,0;-4,10.3923,0;-8.866,5.6962,0;-7.366,8.2942,0;-7.134,4.6962,0;-5.5,9.5263,0;-8.5,4.3301,0;-7.5,6.0622,0;-8,5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;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;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-9.933,2.8481,0;-9.067,2.3481,0;-8.567,3.2141,0;-9.433,3.7141,0;-5.567,8.4103,0;-6.433,8.9103,0;-7.433,7.1782,0;-6.567,6.6782,0;-6.067,7.5442,0;-10.433,1.9821,0;-9.567,1.4821,0;-7.366,8.7942,0;-10.25,1.299,0;
Duplicates	ChEBI185034_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185034_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185034_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185034_s0_p7.sdf