CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06835_s0_p0 (6147)

Formula C₂₂H₃₁N₂O₆PS

MW 482.53

InChIKey CTQDLSDUHUFBQW-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.9001

PSA 164.98

MR 125.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.35026

PM7_Total_Energy_ev -5619.03472

PM7_Electronic_Energy_ev -50947.60751

PM7_Dipole_Debye 2.34504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 456.56

PM7_COSMO_Volue_cubic_ang 575.39

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 9.174

PM7_Global_Hardness_ev 4.587

PM7_Global_Softness_ev 0.21800741225201656

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.14675

PM7_Electrophilicity_ev 2.4160959232613908

OPENEYE_Name (2~{S})-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1~{R})-2-methyl-1-(2-phenylethylsulfonylamino)propyl]phosphoryl]propanoic acid

SMILES c1ccc(cc1)CCS(=O)(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O

Canonical_SMILES NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCc1ccccc1)O

InChI 1/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,16,19,9,17,18,21,10,11,12,20,22,13,23,24,25,29,26,30,27,28,31,32/E:(1,2)(4,5)(7,8)(25,26)(27,28)(29,30)/F:14,15,1,2,3,4,5,6,7,8,16,19,9,17,18,21,10,11,12,20,22,13,23,24,29,25,30,26,27,28,31,32/E:(1,2)(4,5)(7,8)(29,30)/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s10;s11;;s16;s12s13s18;s14s15;s21;s17;s22;d13;;;;s13;;s18s22d26s30;s19s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;1.758,11.4912,0;-.8675,1.5027,0;.8675,1.5027,0;2.6226,10.9887,0;.8875,10.9886,0;1.755,9.486,0;0,2.0104,0;2.6255,9.9886,0;.8816,9.9835,0;-1.5,8.6085,0;2.2321,6.1444,0;1.866,4.7783,0;0,3.0104,0;3.4923,9.4899,0;-.134,8.2425,0;0,4.0104,0;-.634,9.1085,0;1.366,5.6444,0;.866,6.5104,0;4.359,8.9912,0;0,6.0104,0;-2.366,9.1085,0;-.5,6.8764,0;-1,5.0104,0;1,5.0104,0;-1.5,7.6085,0;1.2321,7.8764,0;.366,7.3764,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7588,11.9912,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0556,11.2387,0;.4552,11.2399,0;1.7565,8.9861,0;1.9821,6.5774,0;2.4821,5.7114,0;2.6651,6.3944,0;2.299,5.0283,0;1.433,4.5283,0;2.116,4.3453,0;-.5,3.0104,0;.5,3.0104,0;3.2429,9.0565,0;3.7417,9.9233,0;.299,8.4925,0;-.567,7.9925,0;-.5,4.0104,0;.5,4.0104,0;-.884,9.5415,0;.933,5.3944,0;1.299,6.7604,0;4.3598,8.4912,0;4.7917,9.2418,0;-.433,6.2604,0;-1.933,7.3585,0;1.6651,7.6264,0;

Duplicates DB06835_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p0.sdf

Formula	C₂₂H₃₁N₂O₆PS
MW	482.53
InChIKey	CTQDLSDUHUFBQW-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.9001
PSA	164.98
MR	125.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.35026
PM7_Total_Energy_ev	-5619.03472
PM7_Electronic_Energy_ev	-50947.60751
PM7_Dipole_Debye	2.34504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	456.56
PM7_COSMO_Volue_cubic_ang	575.39
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	9.174
PM7_Global_Hardness_ev	4.587
PM7_Global_Softness_ev	0.21800741225201656
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.14675
PM7_Electrophilicity_ev	2.4160959232613908
OPENEYE_Name	(2~{S})-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1~{R})-2-methyl-1-(2-phenylethylsulfonylamino)propyl]phosphoryl]propanoic acid
SMILES	c1ccc(cc1)CCS(=O)(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O
Canonical_SMILES	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCc1ccccc1)O
InChI	1/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,16,19,9,17,18,21,10,11,12,20,22,13,23,24,25,29,26,30,27,28,31,32/E:(1,2)(4,5)(7,8)(25,26)(27,28)(29,30)/F:14,15,1,2,3,4,5,6,7,8,16,19,9,17,18,21,10,11,12,20,22,13,23,24,29,25,30,26,27,28,31,32/E:(1,2)(4,5)(7,8)(29,30)/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s10;s11;;s16;s12s13s18;s14s15;s21;s17;s22;d13;;;;s13;;s18s22d26s30;s19s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;1.758,11.4912,0;-.8675,1.5027,0;.8675,1.5027,0;2.6226,10.9887,0;.8875,10.9886,0;1.755,9.486,0;0,2.0104,0;2.6255,9.9886,0;.8816,9.9835,0;-1.5,8.6085,0;2.2321,6.1444,0;1.866,4.7783,0;0,3.0104,0;3.4923,9.4899,0;-.134,8.2425,0;0,4.0104,0;-.634,9.1085,0;1.366,5.6444,0;.866,6.5104,0;4.359,8.9912,0;0,6.0104,0;-2.366,9.1085,0;-.5,6.8764,0;-1,5.0104,0;1,5.0104,0;-1.5,7.6085,0;1.2321,7.8764,0;.366,7.3764,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7588,11.9912,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0556,11.2387,0;.4552,11.2399,0;1.7565,8.9861,0;1.9821,6.5774,0;2.4821,5.7114,0;2.6651,6.3944,0;2.299,5.0283,0;1.433,4.5283,0;2.116,4.3453,0;-.5,3.0104,0;.5,3.0104,0;3.2429,9.0565,0;3.7417,9.9233,0;.299,8.4925,0;-.567,7.9925,0;-.5,4.0104,0;.5,4.0104,0;-.884,9.5415,0;.933,5.3944,0;1.299,6.7604,0;4.3598,8.4912,0;4.7917,9.2418,0;-.433,6.2604,0;-1.933,7.3585,0;1.6651,7.6264,0;
Duplicates	DB06835_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p0.sdf