CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06835_s0_p7 (6148)

Formula C₂₂H₃₀N₂O₆PS

MW 481.52

InChIKey CTQDLSDUHUFBQW-RPKBHWEENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.483

PSA 166.6

MR 126.645

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.75759

PM7_Total_Energy_ev -5605.66447

PM7_Electronic_Energy_ev -50430.16912

PM7_Dipole_Debye 21.0114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.883

PM7_LUMO_Energy_ev 1.573

PM7_COSMO_Area_square_ang 449.2

PM7_COSMO_Volue_cubic_ang 558.04

PM7_Electron_Affinity_ev -1.573

PM7_Ionization_Energy_ev 4.883

PM7_Energy_Gap_ev 6.456

PM7_Global_Hardness_ev 3.228

PM7_Global_Softness_ev 0.3097893432465923

PM7_Chemical_Potential_ev -1.655

PM7_Electronigativity_ev 1.655

PM7_Back_Donation_Energy_ev -0.807

PM7_Electrophilicity_ev 0.42426037794299876

OPENEYE_Name (2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-2-methyl-1-(2-phenylethylsulfonylamino)propyl]-oxido-phosphoryl]propanoate

SMILES c1ccc(cc1)CCS(=O)(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)C[NH3+])C(=O)[O-])[O-]

Canonical_SMILES [NH3+]Cc1cccc(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)/p-1/fC22H30N2O6PS/h23H/q-1

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)/p+1/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:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;3.026,6.7257,0;-.8675,1.5027,0;.8675,1.5027,0;3.8906,7.2283,0;2.1554,7.2283,0;3.0229,8.7309,0;0,2.0104,0;3.8935,8.2283,0;2.1495,8.2335,0;-.2321,9.6085,0;-2.2321,6.1444,0;-1.866,4.7783,0;0,3.0104,0;4.7602,8.727,0;.134,8.2425,0;0,4.0104,0;.634,9.1085,0;-1.366,5.6444,0;-.866,6.5104,0;5.627,9.2258,0;0,6.0104,0;-1.0981,9.1085,0;-1.2321,7.8764,0;1,5.0104,0;-1,5.0104,0;-.2321,10.6085,0;.5,6.8764,0;-.366,7.3764,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0267,6.2258,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3236,6.9783,0;1.7232,6.9771,0;3.0244,9.2309,0;-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;4.5109,9.1604,0;5.0096,8.2937,0;-.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;5.3776,9.6592,0;5.8763,8.7924,0;.433,6.2604,0;6.0604,9.4752,0;

Duplicates DB06835_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p7.sdf

Formula	C₂₂H₃₀N₂O₆PS
MW	481.52
InChIKey	CTQDLSDUHUFBQW-RPKBHWEENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.483
PSA	166.6
MR	126.645
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.75759
PM7_Total_Energy_ev	-5605.66447
PM7_Electronic_Energy_ev	-50430.16912
PM7_Dipole_Debye	21.0114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.883
PM7_LUMO_Energy_ev	1.573
PM7_COSMO_Area_square_ang	449.2
PM7_COSMO_Volue_cubic_ang	558.04
PM7_Electron_Affinity_ev	-1.573
PM7_Ionization_Energy_ev	4.883
PM7_Energy_Gap_ev	6.456
PM7_Global_Hardness_ev	3.228
PM7_Global_Softness_ev	0.3097893432465923
PM7_Chemical_Potential_ev	-1.655
PM7_Electronigativity_ev	1.655
PM7_Back_Donation_Energy_ev	-0.807
PM7_Electrophilicity_ev	0.42426037794299876
OPENEYE_Name	(2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-2-methyl-1-(2-phenylethylsulfonylamino)propyl]-oxido-phosphoryl]propanoate
SMILES	c1ccc(cc1)CCS(=O)(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)C[NH3+])C(=O)[O-])[O-]
Canonical_SMILES	[NH3+]Cc1cccc(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)/p-1/fC22H30N2O6PS/h23H/q-1
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)/p+1/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:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;3.026,6.7257,0;-.8675,1.5027,0;.8675,1.5027,0;3.8906,7.2283,0;2.1554,7.2283,0;3.0229,8.7309,0;0,2.0104,0;3.8935,8.2283,0;2.1495,8.2335,0;-.2321,9.6085,0;-2.2321,6.1444,0;-1.866,4.7783,0;0,3.0104,0;4.7602,8.727,0;.134,8.2425,0;0,4.0104,0;.634,9.1085,0;-1.366,5.6444,0;-.866,6.5104,0;5.627,9.2258,0;0,6.0104,0;-1.0981,9.1085,0;-1.2321,7.8764,0;1,5.0104,0;-1,5.0104,0;-.2321,10.6085,0;.5,6.8764,0;-.366,7.3764,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0267,6.2258,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3236,6.9783,0;1.7232,6.9771,0;3.0244,9.2309,0;-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;4.5109,9.1604,0;5.0096,8.2937,0;-.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;5.3776,9.6592,0;5.8763,8.7924,0;.433,6.2604,0;6.0604,9.4752,0;
Duplicates	DB06835_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06835_s0_p7.sdf