CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08545_s0 (8157)

Formula C₁₇H₁₉NO₄P

MW 332.32

InChIKey YPTMOJMDCPUCJT-DJXRNLKPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.1812

PSA 85.44

MR 90.732

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.01966

PM7_Total_Energy_ev -3891.61819

PM7_Electronic_Energy_ev -26514.93993

PM7_Dipole_Debye 6.36681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.926

PM7_LUMO_Energy_ev 2.64

PM7_COSMO_Area_square_ang 354.62

PM7_COSMO_Volue_cubic_ang 392.08

PM7_Electron_Affinity_ev -2.64

PM7_Ionization_Energy_ev 4.926

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -1.143

PM7_Electronigativity_ev 1.143

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 0.1726736716891356

OPENEYE_Name (4-acetamidophenyl)methyl-[(1~{S})-1-phenylethoxy]phosphinate

SMILES c1ccc(cc1)C(C)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]

Canonical_SMILES CC(=O)Nc1ccc(cc1)C[P@@](=O)(O[C@H](c1ccccc1)C)O

InChI 1/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/fC17H19NO4P/h18H/q-1

InChI_3D 1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

AuxInfo 1/1/N:15,14,1,2,3,4,5,6,7,8,9,16,17,13,10,11,12,18,20,19,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNO-OOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s13;;s10;s11s15;s12s13;;d13;;s17;s16s19d21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4975,3.8779,0;-4.4975,2.1429,0;-5.5027,3.8779,0;-5.5027,2.1429,0;-4,3.0104,0;0,2.0104,0;-6.0104,3.0104,0;-7.5104,3.8764,0;-8.5104,3.8764,0;0,4.0104,0;-3,3.0104,0;0,3.0104,0;-7.0104,3.0104,0;-2,4.0104,0;-7.0104,4.7424,0;-2,2.0104,0;-1,3.0104,0;-2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2469,4.3105,0;-4.2469,1.7102,0;-5.7514,4.3116,0;-5.7514,1.7092,0;-8.5104,4.3764,0;-8.5104,3.3764,0;-9.0104,3.8764,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3,3.5104,0;-3,2.5104,0;.5,3.0104,0;-7.2604,2.5774,0;

Duplicates DB08545_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08545_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08545_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08545_s0.sdf

Formula	C₁₇H₁₉NO₄P
MW	332.32
InChIKey	YPTMOJMDCPUCJT-DJXRNLKPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.1812
PSA	85.44
MR	90.732
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.01966
PM7_Total_Energy_ev	-3891.61819
PM7_Electronic_Energy_ev	-26514.93993
PM7_Dipole_Debye	6.36681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.926
PM7_LUMO_Energy_ev	2.64
PM7_COSMO_Area_square_ang	354.62
PM7_COSMO_Volue_cubic_ang	392.08
PM7_Electron_Affinity_ev	-2.64
PM7_Ionization_Energy_ev	4.926
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-1.143
PM7_Electronigativity_ev	1.143
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	0.1726736716891356
OPENEYE_Name	(4-acetamidophenyl)methyl-[(1~{S})-1-phenylethoxy]phosphinate
SMILES	c1ccc(cc1)C(C)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C[P@@](=O)(O[C@H](c1ccccc1)C)O
InChI	1/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/fC17H19NO4P/h18H/q-1
InChI_3D	1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
AuxInfo	1/1/N:15,14,1,2,3,4,5,6,7,8,9,16,17,13,10,11,12,18,20,19,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNO-OOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s13;;s10;s11s15;s12s13;;d13;;s17;s16s19d21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4975,3.8779,0;-4.4975,2.1429,0;-5.5027,3.8779,0;-5.5027,2.1429,0;-4,3.0104,0;0,2.0104,0;-6.0104,3.0104,0;-7.5104,3.8764,0;-8.5104,3.8764,0;0,4.0104,0;-3,3.0104,0;0,3.0104,0;-7.0104,3.0104,0;-2,4.0104,0;-7.0104,4.7424,0;-2,2.0104,0;-1,3.0104,0;-2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2469,4.3105,0;-4.2469,1.7102,0;-5.7514,4.3116,0;-5.7514,1.7092,0;-8.5104,4.3764,0;-8.5104,3.3764,0;-9.0104,3.8764,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3,3.5104,0;-3,2.5104,0;.5,3.0104,0;-7.2604,2.5774,0;
Duplicates	DB08545_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08545_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08545_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08545_s0.sdf