CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185862_s0_p7 (100448)

Formula C₂₆H₅₁NO₈P

MW 536.66

InChIKey OXOXTQYBMGPJGS-KLDRSPMVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 89

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 30

Unbranched_Chain 22

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 1

XLogP3 0

XLogP 3.46

logP 5.3579

PSA 159.97

MR 146.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -529.98244

PM7_Total_Energy_ev -6612.74339

PM7_Electronic_Energy_ev -69278.31936

PM7_Dipole_Debye 16.96449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.043

PM7_LUMO_Energy_ev 2.662

PM7_COSMO_Area_square_ang 536.13

PM7_COSMO_Volue_cubic_ang 737.24

PM7_Electron_Affinity_ev -2.662

PM7_Ionization_Energy_ev 6.043

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -1.6905

PM7_Electronigativity_ev 1.6905

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 0.32829296381390005

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

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

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

InChI 1/C26H52NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21-24(28)22-34-36(31,32)35-23-25(27)26(29)30/h19-20,24-25,28H,2-18,21-23,27H2,1H3,(H,29,30)(H,31,32)/p-1/fC26H51NO8P/h27H/q-1

InChI_3D 1S/C26H52NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21-24(28)22-34-36(31,32)35-23-25(27)26(29)30/h19-20,24-25,28H,2-18,21-23,27H2,1H3,(H,29,30)(H,31,32)/p+1/b20-19-/t24-,25+/m1/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,1,2,23,24,22,26,25,3,27,31,28,30,29,32,33,35,34,36/E:(29,30)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s3s22;s23s24;s25;d3;;s3;s26;;s2s23;s22;s24;d29s32s34s35;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;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s31;s27;/rC:;-.5,-.866,0;-4.634,-8.2942,0;-9,15.5885,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-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;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.933,.616,0;-.067,1.116,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-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 ChEBI185862_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185862_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185862_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185862_s0_p7.sdf

Formula	C₂₆H₅₁NO₈P
MW	536.66
InChIKey	OXOXTQYBMGPJGS-KLDRSPMVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	89
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	30
Unbranched_Chain	22
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	1
XLogP3	0
XLogP	3.46
logP	5.3579
PSA	159.97
MR	146.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-529.98244
PM7_Total_Energy_ev	-6612.74339
PM7_Electronic_Energy_ev	-69278.31936
PM7_Dipole_Debye	16.96449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.043
PM7_LUMO_Energy_ev	2.662
PM7_COSMO_Area_square_ang	536.13
PM7_COSMO_Volue_cubic_ang	737.24
PM7_Electron_Affinity_ev	-2.662
PM7_Ionization_Energy_ev	6.043
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-1.6905
PM7_Electronigativity_ev	1.6905
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	0.32829296381390005
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-icos-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C26H52NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21-24(28)22-34-36(31,32)35-23-25(27)26(29)30/h19-20,24-25,28H,2-18,21-23,27H2,1H3,(H,29,30)(H,31,32)/p-1/fC26H51NO8P/h27H/q-1
InChI_3D	1S/C26H52NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21-24(28)22-34-36(31,32)35-23-25(27)26(29)30/h19-20,24-25,28H,2-18,21-23,27H2,1H3,(H,29,30)(H,31,32)/p+1/b20-19-/t24-,25+/m1/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,1,2,23,24,22,26,25,3,27,31,28,30,29,32,33,35,34,36/E:(29,30)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s3s22;s23s24;s25;d3;;s3;s26;;s2s23;s22;s24;d29s32s34s35;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;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s31;s27;/rC:;-.5,-.866,0;-4.634,-8.2942,0;-9,15.5885,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-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;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.933,.616,0;-.067,1.116,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-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	ChEBI185862_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185862_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185862_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185862_s0_p7.sdf