CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105232_s0_p0 (5424)

Formula C₁₆H₂₂NO₅P

MW 339.33

InChIKey WJTKWTJTOSZMKO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 1.4761

PSA 85.88

MR 89.9813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.30445

PM7_Total_Energy_ev -4102.48906

PM7_Electronic_Energy_ev -32001.64896

PM7_Dipole_Debye 1.15606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 319.52

PM7_COSMO_Volue_cubic_ang 398.32

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.7045729053646776

OPENEYE_Name [(1~{R},2~{R},3~{R},5~{S},8~{S})-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenyl-phosphinic acid

SMILES c1ccc(cc1)P(=O)(O)OC2CC3CCC(C2C(=O)OC)N3C

Canonical_SMILES COC(=O)[C@H]1[C@@H](C[C@H]2N([C@@H]1CC2)C)O[P@](=O)(c1ccccc1)O

InChI 1/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14+,15+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,8,9,10,12,6,13,14,11,7,17,18,19,20,21,22,23/E:(4,5)(6,7)(19,20)/F:15,16,1,2,3,4,5,8,9,10,12,6,13,14,11,7,17,18,20,19,21,22,23/E:(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7;s8s10;s9s11;s10s11;;;s12s13s15;d7;;;s7s16;s14;s6d19s20s22;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s20;/rC:4.9481,-.7875,0;4.3205,-1.566,0;4.5932,.1474,0;3.3278,-1.408,0;3.6005,.3054,0;2.9627,-.4715,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;1.818,-1.3019,0;2.1323,.6732,0;-2.0369,-1.0939,0;.9876,-.1572,0;1.9751,-.3144,0;5.4419,-.8661,0;4.5,-2.0327,0;4.9087,.5353,0;3.0139,-1.7973,0;3.423,.7728,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;1.744,.9882,0;

Duplicates CHEMBL105232_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p0.sdf

Formula	C₁₆H₂₂NO₅P
MW	339.33
InChIKey	WJTKWTJTOSZMKO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	1.4761
PSA	85.88
MR	89.9813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.30445
PM7_Total_Energy_ev	-4102.48906
PM7_Electronic_Energy_ev	-32001.64896
PM7_Dipole_Debye	1.15606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	319.52
PM7_COSMO_Volue_cubic_ang	398.32
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.7045729053646776
OPENEYE_Name	[(1~{R},2~{R},3~{R},5~{S},8~{S})-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenyl-phosphinic acid
SMILES	c1ccc(cc1)P(=O)(O)OC2CC3CCC(C2C(=O)OC)N3C
Canonical_SMILES	COC(=O)[C@H]1[C@@H](C[C@H]2N([C@@H]1CC2)C)O[P@](=O)(c1ccccc1)O
InChI	1/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14+,15+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,8,9,10,12,6,13,14,11,7,17,18,19,20,21,22,23/E:(4,5)(6,7)(19,20)/F:15,16,1,2,3,4,5,8,9,10,12,6,13,14,11,7,17,18,20,19,21,22,23/E:(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7;s8s10;s9s11;s10s11;;;s12s13s15;d7;;;s7s16;s14;s6d19s20s22;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s20;/rC:4.9481,-.7875,0;4.3205,-1.566,0;4.5932,.1474,0;3.3278,-1.408,0;3.6005,.3054,0;2.9627,-.4715,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;1.818,-1.3019,0;2.1323,.6732,0;-2.0369,-1.0939,0;.9876,-.1572,0;1.9751,-.3144,0;5.4419,-.8661,0;4.5,-2.0327,0;4.9087,.5353,0;3.0139,-1.7973,0;3.423,.7728,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;1.744,.9882,0;
Duplicates	CHEMBL105232_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p0.sdf