CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07527_p7 (6987)

Formula C₂₀H₂₉N₂O₄S

MW 393.52

InChIKey HORGTFOBJRCVMO-IZKQEAOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.5845

PSA 111.65

MR 107.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.1426

PM7_Total_Energy_ev -4571.8703

PM7_Electronic_Energy_ev -40968.75518

PM7_Dipole_Debye 17.40521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.31

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 376.03

PM7_COSMO_Volue_cubic_ang 489.8

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 11.31

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -7.476

PM7_Electronigativity_ev 7.476

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 7.288807511737089

OPENEYE_Name [(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]propyl]ammonium

SMILES c1ccc(cc1)CC(C(CNS(=O)(=O)c2c(cc(c(c2C)C)OC)C)O)[NH3+]

Canonical_SMILES COc1cc(C)c(c(c1C)C)S(=O)(=O)NC[C@H]([C@H](Cc1ccccc1)[NH3+])O

InChI 1/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/p+1/fC20H29N2O4S/h21H/q+1

InChI_3D 1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/p+1/t17-,18+/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,17,18,8,9,10,7,19,20,11,12,21,22,25,23,24,26,27/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s6d9;s8d10;s8;s9;s10;;s7;;s17;s18s19;s19;s18;;;s20;s11s16;s12s22d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s25;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,9.5181,0;0,2.0104,0;1.738,9.0155,0;3.476,8.0156,0;2.6055,7.513,0;3.4731,9.0156,0;1.732,8.0104,0;.225,9.895,0;4.3428,7.5168,0;2.6106,5.763,0;4.3391,10.5156,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;1,4.0104,0;0,7.0104,0;.366,8.3764,0;1.366,6.6444,0;-1,5.0104,0;4.3391,9.5156,0;.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,10.0181,0;.4763,10.3273,0;-.0263,9.4627,0;-.2073,10.1463,0;4.0934,7.0835,0;4.5921,7.9502,0;4.7761,7.2675,0;3.1106,5.7645,0;2.1106,5.7615,0;2.6121,5.263,0;3.8391,10.5156,0;4.8391,10.5156,0;4.3391,11.0156,0;.5,3.0104,0;-.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,5.0104,0;1,3.5104,0;1,4.5104,0;-.433,7.2604,0;-1.25,5.4434,0;1.5,4.0104,0;

Duplicates DB07527_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07527_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07527_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07527_p7.sdf

Formula	C₂₀H₂₉N₂O₄S
MW	393.52
InChIKey	HORGTFOBJRCVMO-IZKQEAOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.5845
PSA	111.65
MR	107.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.1426
PM7_Total_Energy_ev	-4571.8703
PM7_Electronic_Energy_ev	-40968.75518
PM7_Dipole_Debye	17.40521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.31
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	376.03
PM7_COSMO_Volue_cubic_ang	489.8
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	11.31
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-7.476
PM7_Electronigativity_ev	7.476
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	7.288807511737089
OPENEYE_Name	[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]propyl]ammonium
SMILES	c1ccc(cc1)CC(C(CNS(=O)(=O)c2c(cc(c(c2C)C)OC)C)O)[NH3+]
Canonical_SMILES	COc1cc(C)c(c(c1C)C)S(=O)(=O)NC[C@H]([C@H](Cc1ccccc1)[NH3+])O
InChI	1/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/p+1/fC20H29N2O4S/h21H/q+1
InChI_3D	1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/p+1/t17-,18+/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,17,18,8,9,10,7,19,20,11,12,21,22,25,23,24,26,27/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s6d9;s8d10;s8;s9;s10;;s7;;s17;s18s19;s19;s18;;;s20;s11s16;s12s22d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s25;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,9.5181,0;0,2.0104,0;1.738,9.0155,0;3.476,8.0156,0;2.6055,7.513,0;3.4731,9.0156,0;1.732,8.0104,0;.225,9.895,0;4.3428,7.5168,0;2.6106,5.763,0;4.3391,10.5156,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;1,4.0104,0;0,7.0104,0;.366,8.3764,0;1.366,6.6444,0;-1,5.0104,0;4.3391,9.5156,0;.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,10.0181,0;.4763,10.3273,0;-.0263,9.4627,0;-.2073,10.1463,0;4.0934,7.0835,0;4.5921,7.9502,0;4.7761,7.2675,0;3.1106,5.7645,0;2.1106,5.7615,0;2.6121,5.263,0;3.8391,10.5156,0;4.8391,10.5156,0;4.3391,11.0156,0;.5,3.0104,0;-.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,5.0104,0;1,3.5104,0;1,4.5104,0;-.433,7.2604,0;-1.25,5.4434,0;1.5,4.0104,0;
Duplicates	DB07527_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07527_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07527_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07527_p7.sdf