CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105232_s0_p7 (5425)

Formula C₁₆H₂₂NO₅P

MW 339.33

InChIKey WJTKWTJTOSZMKO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

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 1.38

logP 1.6903

PSA 87.08

MR 90.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.90816

PM7_Total_Energy_ev -4101.03192

PM7_Electronic_Energy_ev -31669.80625

PM7_Dipole_Debye 17.07742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.619

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 329.29

PM7_COSMO_Volue_cubic_ang 389.42

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 7.619

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -3.9965

PM7_Electronigativity_ev 3.9965

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 2.2045565562456866

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

SMILES c1ccc(cc1)P(=O)([O-])OC2CC3CCC(C2C(=O)OC)[NH+]3C

Canonical_SMILES COC(=O)[C@H]1[C@@H](C[C@H]2[N@@H+]([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/h17H

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)/p+1/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:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOO-OOPHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;

Duplicates CHEMBL105232_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p7.sdf

Formula	C₁₆H₂₂NO₅P
MW	339.33
InChIKey	WJTKWTJTOSZMKO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
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	1.38
logP	1.6903
PSA	87.08
MR	90.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.90816
PM7_Total_Energy_ev	-4101.03192
PM7_Electronic_Energy_ev	-31669.80625
PM7_Dipole_Debye	17.07742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.619
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	329.29
PM7_COSMO_Volue_cubic_ang	389.42
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	7.619
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-3.9965
PM7_Electronigativity_ev	3.9965
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	2.2045565562456866
OPENEYE_Name	[(1~{R},2~{R},3~{R},5~{S},8~{S})-2-methoxycarbonyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]oxy-phenyl-phosphinate
SMILES	c1ccc(cc1)P(=O)([O-])OC2CC3CCC(C2C(=O)OC)[NH+]3C
Canonical_SMILES	COC(=O)[C@H]1[C@@H](C[C@H]2[N@@H+]([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/h17H
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)/p+1/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:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOO-OOPHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;
Duplicates	CHEMBL105232_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105232_s0_p7.sdf