CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191889_s0_p7 (105611)

Formula C₂₂H₄₃NO₈P

MW 480.56

InChIKey NHHCXOCBELHLLQ-OAUDWOKKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.7975

PSA 159.97

MR 127.373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -507.14678

PM7_Total_Energy_ev -6013.00955

PM7_Electronic_Energy_ev -53839.68976

PM7_Dipole_Debye 13.68182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.004

PM7_LUMO_Energy_ev 2.728

PM7_COSMO_Area_square_ang 511.3

PM7_COSMO_Volue_cubic_ang 615.42

PM7_Electron_Affinity_ev -2.728

PM7_Ionization_Energy_ev 6.004

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -1.638

PM7_Electronigativity_ev 1.638

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 0.3072656894182318

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/p-1/fC22H43NO8P/h23H/q-1

InChI_3D 1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/p+1/b16-15-/t20-,21+/m1/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,17,15,13,11,9,7,5,1,2,19,20,18,22,21,3,23,27,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;;;s3s18;s19s20;s21;d3;;s3;s22;;s2s19;s18;s20;d25s28s30s31;s1;s2;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;s20;s21;s22;s23;s23;s27;s23;/rC:;-.5,-.866,0;-4.634,-8.2942,0;-7,12.1244,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.366,-2.0981,0;-3.134,-5.6962,0;-1.5,-.866,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-3.366,-1.5981,0;-6.25,-9.0933,0;

Duplicates ChEBI191889_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p7.sdf

Formula	C₂₂H₄₃NO₈P
MW	480.56
InChIKey	NHHCXOCBELHLLQ-OAUDWOKKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.7975
PSA	159.97
MR	127.373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-507.14678
PM7_Total_Energy_ev	-6013.00955
PM7_Electronic_Energy_ev	-53839.68976
PM7_Dipole_Debye	13.68182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.004
PM7_LUMO_Energy_ev	2.728
PM7_COSMO_Area_square_ang	511.3
PM7_COSMO_Volue_cubic_ang	615.42
PM7_Electron_Affinity_ev	-2.728
PM7_Ionization_Energy_ev	6.004
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-1.638
PM7_Electronigativity_ev	1.638
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	0.3072656894182318
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/p-1/fC22H43NO8P/h23H/q-1
InChI_3D	1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/p+1/b16-15-/t20-,21+/m1/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,17,15,13,11,9,7,5,1,2,19,20,18,22,21,3,23,27,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;;;s3s18;s19s20;s21;d3;;s3;s22;;s2s19;s18;s20;d25s28s30s31;s1;s2;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;s20;s21;s22;s23;s23;s27;s23;/rC:;-.5,-.866,0;-4.634,-8.2942,0;-7,12.1244,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.366,-2.0981,0;-3.134,-5.6962,0;-1.5,-.866,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-3.366,-1.5981,0;-6.25,-9.0933,0;
Duplicates	ChEBI191889_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191889_s0_p7.sdf