CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08836_p7 (8469)

Formula C₂₃H₂₈N₂O₅S₂

MW 476.6

InChIKey FIQOFIRCTOWDOW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.8836

PSA 154.06

MR 131.06

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.05031

PM7_Total_Energy_ev -5404.01914

PM7_Electronic_Energy_ev -49308.13904

PM7_Dipole_Debye 11.55634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.053

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 464.19

PM7_COSMO_Volue_cubic_ang 563.97

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.053

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 2.8167912580554777

OPENEYE_Name 2-[(2~{S},6~{R})-6-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C2C(=O)N(CC(SC2)c3cccs3)CC(=O)[O-]

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1

InChI 1/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/f/h24H

InChI_3D 1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/p+1/t17-,18-,20-/m0/s1

AuxInfo 1/1/N:18,22,1,2,3,4,5,6,7,19,21,8,14,20,15,9,23,17,10,16,12,11,13,25,24,27,29,26,28,30,31,32/E:(4,5)(7,8)(26,27)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;s10s14;s11s15;;s9;s12;s19;s18;s13s21;s11s14s20;s17s23;d11;d12;d13;s12;s13s22;s8s10;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;/rC:-5.0462,-4.6433,0;-4.0593,-4.8053,0;-5.4047,-3.7098,0;1.5239,4.3375,0;-3.4246,-4.0258,0;-4.77,-2.9303,0;1.004,3.4816,0;2.4965,4.1054,0;-3.7768,-3.0843,0;1.6556,2.721,0;;1.855,-1.818,0;-2.658,-.1266,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.6197,.7929,0;-2.6429,2.2675,0;-3.1454,-2.3089,0;1.4304,-.9126,0;-2.5139,-1.5334,0;-3.2743,1.4921,0;-1.8825,-.758,0;1.0058,-.0072,0;-1.2511,.0175,0;-.4415,-.8973,0;1.2832,-2.6384,0;-3.5925,-.4824,0;2.8513,-1.903,0;-2.4989,.8607,0;2.5824,3.1087,0;.5218,2.194,0;-5.3619,-5.031,0;-3.8821,-5.2728,0;-5.8985,-3.6309,0;1.3314,4.799,0;-2.9312,-4.1068,0;-4.9493,-2.4635,0;.5056,3.441,0;2.8753,4.4317,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.9246,1.7443,0;-1.0679,1.0146,0;-3.0306,2.5832,0;-2.2552,1.9518,0;-2.3272,2.6553,0;-2.7576,-2.6246,0;-3.5331,-1.9932,0;.9777,-1.1249,0;1.8831,-.7003,0;-2.1262,-1.8491,0;-2.9017,-1.2177,0;-3.662,1.8078,0;-3.59,1.1044,0;-1.4948,-1.0737,0;-1.6388,.3332,0;-.8634,-.2983,0;

Duplicates DB08836_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p7.sdf

Formula	C₂₃H₂₈N₂O₅S₂
MW	476.6
InChIKey	FIQOFIRCTOWDOW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.8836
PSA	154.06
MR	131.06
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.05031
PM7_Total_Energy_ev	-5404.01914
PM7_Electronic_Energy_ev	-49308.13904
PM7_Dipole_Debye	11.55634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.053
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	464.19
PM7_COSMO_Volue_cubic_ang	563.97
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.053
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	2.8167912580554777
OPENEYE_Name	2-[(2~{S},6~{R})-6-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C2C(=O)N(CC(SC2)c3cccs3)CC(=O)[O-]
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1
InChI	1/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/f/h24H
InChI_3D	1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/p+1/t17-,18-,20-/m0/s1
AuxInfo	1/1/N:18,22,1,2,3,4,5,6,7,19,21,8,14,20,15,9,23,17,10,16,12,11,13,25,24,27,29,26,28,30,31,32/E:(4,5)(7,8)(26,27)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;s10s14;s11s15;;s9;s12;s19;s18;s13s21;s11s14s20;s17s23;d11;d12;d13;s12;s13s22;s8s10;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;/rC:-5.0462,-4.6433,0;-4.0593,-4.8053,0;-5.4047,-3.7098,0;1.5239,4.3375,0;-3.4246,-4.0258,0;-4.77,-2.9303,0;1.004,3.4816,0;2.4965,4.1054,0;-3.7768,-3.0843,0;1.6556,2.721,0;;1.855,-1.818,0;-2.658,-.1266,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.6197,.7929,0;-2.6429,2.2675,0;-3.1454,-2.3089,0;1.4304,-.9126,0;-2.5139,-1.5334,0;-3.2743,1.4921,0;-1.8825,-.758,0;1.0058,-.0072,0;-1.2511,.0175,0;-.4415,-.8973,0;1.2832,-2.6384,0;-3.5925,-.4824,0;2.8513,-1.903,0;-2.4989,.8607,0;2.5824,3.1087,0;.5218,2.194,0;-5.3619,-5.031,0;-3.8821,-5.2728,0;-5.8985,-3.6309,0;1.3314,4.799,0;-2.9312,-4.1068,0;-4.9493,-2.4635,0;.5056,3.441,0;2.8753,4.4317,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.9246,1.7443,0;-1.0679,1.0146,0;-3.0306,2.5832,0;-2.2552,1.9518,0;-2.3272,2.6553,0;-2.7576,-2.6246,0;-3.5331,-1.9932,0;.9777,-1.1249,0;1.8831,-.7003,0;-2.1262,-1.8491,0;-2.9017,-1.2177,0;-3.662,1.8078,0;-3.59,1.1044,0;-1.4948,-1.0737,0;-1.6388,.3332,0;-.8634,-.2983,0;
Duplicates	DB08836_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p7.sdf