CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06921_s0_p7 (6250)

Formula C₂₀H₂₆N₂O₆PS

MW 453.47

InChIKey FNZHLCNFXRRIIC-FMRYULOZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

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 2.26

logP 3.2994

PSA 166.6

MR 116.195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.09476

PM7_Total_Energy_ev -5305.75595

PM7_Electronic_Energy_ev -48037.50139

PM7_Dipole_Debye 13.12261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.979

PM7_LUMO_Energy_ev 2.211

PM7_COSMO_Area_square_ang 386.74

PM7_COSMO_Volue_cubic_ang 513.19

PM7_Electron_Affinity_ev -2.211

PM7_Ionization_Energy_ev 4.979

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -1.384

PM7_Electronigativity_ev 1.384

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 0.26640556328233655

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

SMILES c1ccc(cc1)S(=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)c1ccccc1)O

InChI 1/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/p-1/fC20H26N2O6PS/h21H/q-1

InChI_3D 1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/p+1/t18-,19+/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,17,19,10,11,12,18,20,13,21,22,23,27,24,28,25,26,29,30/E:(1,2)(4,5)(9,10)(23,24)(25,26)(27,28)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;;s10;;s11s13s17;s14s15;s19;s16;s20;d13;;;;s13;;s17s20d24s28;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.8935,6.2283,0;-3.8906,5.2283,0;-3.023,6.7309,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1555,5.2283,0;-3.026,4.7257,0;-2.1495,6.2335,0;0,2.0104,0;.232,7.6085,0;2.2321,4.1444,0;1.866,2.7783,0;-3.0274,3.7257,0;-.134,6.2425,0;-.634,7.1085,0;1.366,3.6444,0;.866,4.5104,0;-3.0289,2.7258,0;0,4.0104,0;1.0981,7.1085,0;-.5,4.8764,0;-1,3.0104,0;1,3.0104,0;.232,8.6085,0;1.2321,5.8764,0;.366,5.3764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3269,6.4777,0;-4.3236,4.9783,0;-3.0244,7.2309,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7232,4.9771,0;2.4821,3.7114,0;1.9821,4.5774,0;2.6651,4.3944,0;2.299,3.0283,0;1.433,2.5283,0;2.116,2.3453,0;-2.5274,3.725,0;-3.5274,3.7265,0;.299,6.4925,0;-.567,5.9925,0;-.884,7.5415,0;.933,3.3944,0;1.299,4.7604,0;-2.5289,2.725,0;-3.5289,2.7265,0;-.433,4.2604,0;-3.0296,2.2258,0;

Duplicates DB06921_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06921_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06921_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06921_s0_p7.sdf

Formula	C₂₀H₂₆N₂O₆PS
MW	453.47
InChIKey	FNZHLCNFXRRIIC-FMRYULOZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
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	2.26
logP	3.2994
PSA	166.6
MR	116.195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.09476
PM7_Total_Energy_ev	-5305.75595
PM7_Electronic_Energy_ev	-48037.50139
PM7_Dipole_Debye	13.12261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.979
PM7_LUMO_Energy_ev	2.211
PM7_COSMO_Area_square_ang	386.74
PM7_COSMO_Volue_cubic_ang	513.19
PM7_Electron_Affinity_ev	-2.211
PM7_Ionization_Energy_ev	4.979
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-1.384
PM7_Electronigativity_ev	1.384
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	0.26640556328233655
OPENEYE_Name	(2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-1-(benzenesulfonamido)-2-methyl-propyl]-oxido-phosphoryl]propanoate
SMILES	c1ccc(cc1)S(=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)c1ccccc1)O
InChI	1/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/p-1/fC20H26N2O6PS/h21H/q-1
InChI_3D	1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/p+1/t18-,19+/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,17,19,10,11,12,18,20,13,21,22,23,27,24,28,25,26,29,30/E:(1,2)(4,5)(9,10)(23,24)(25,26)(27,28)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;;s10;;s11s13s17;s14s15;s19;s16;s20;d13;;;;s13;;s17s20d24s28;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.8935,6.2283,0;-3.8906,5.2283,0;-3.023,6.7309,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1555,5.2283,0;-3.026,4.7257,0;-2.1495,6.2335,0;0,2.0104,0;.232,7.6085,0;2.2321,4.1444,0;1.866,2.7783,0;-3.0274,3.7257,0;-.134,6.2425,0;-.634,7.1085,0;1.366,3.6444,0;.866,4.5104,0;-3.0289,2.7258,0;0,4.0104,0;1.0981,7.1085,0;-.5,4.8764,0;-1,3.0104,0;1,3.0104,0;.232,8.6085,0;1.2321,5.8764,0;.366,5.3764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3269,6.4777,0;-4.3236,4.9783,0;-3.0244,7.2309,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7232,4.9771,0;2.4821,3.7114,0;1.9821,4.5774,0;2.6651,4.3944,0;2.299,3.0283,0;1.433,2.5283,0;2.116,2.3453,0;-2.5274,3.725,0;-3.5274,3.7265,0;.299,6.4925,0;-.567,5.9925,0;-.884,7.5415,0;.933,3.3944,0;1.299,4.7604,0;-2.5289,2.725,0;-3.5289,2.7265,0;-.433,4.2604,0;-3.0296,2.2258,0;
Duplicates	DB06921_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06921_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06921_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06921_s0_p7.sdf