CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03877_p7 (4170)

Formula C₁₁H₂₀N₃O₅S₃

MW 370.48

InChIKey XACIEZJJSXJZMD-KBLYSCRUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.4704

PSA 168.38

MR 87.2498

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.70364

PM7_Total_Energy_ev -4179.11188

PM7_Electronic_Energy_ev -31444.61568

PM7_Dipole_Debye 14.00385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.618

PM7_LUMO_Energy_ev -4.529

PM7_COSMO_Area_square_ang 333.27

PM7_COSMO_Volue_cubic_ang 394.96

PM7_Electron_Affinity_ev 4.529

PM7_Ionization_Energy_ev 12.618

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -8.5735

PM7_Electronigativity_ev 8.5735

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 9.08701968722957

OPENEYE_Name ethyl-[(2~{R},4~{R})-2-(2-methoxyethyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]ammonium

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2[NH2+]CC)CCOC

Canonical_SMILES COCCN1C[C@H]([NH2+]CC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/p+1/fC11H20N3O5S3/h13H,12H2/q+1

InChI_3D 1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,10,9,11,1,5,2,6,4,3,13,14,12,17,18,15,16,19,20,22,21/E:(15,16)(17,18)/F:m/E:m/CRV:21.6,22.6/rA:42cCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;;;;s7;s9;s5s9;;s6s10;;;;;s8s11;s3s4;s3s12d15d16;s4s13d17d18;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;3.284,3.3759,0;-3.4613,-3.0107,0;-.8653,-1.507,0;2.6398,2.6111,0;-1.7306,-2.0082,0;0,-1.0058,0;4.2857,.4965,0;1.9955,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-2.596,-2.5094,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;2.9016,3.698,0;3.6664,3.0537,0;3.6062,3.7583,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-3.894,-3.2613,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;3.0221,2.289,0;2.2574,2.9332,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.8527,.7464,0;4.7187,.7465,0;1.6131,2.1684,0;2.3779,1.5242,0;

Duplicates DB03877_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03877_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03877_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03877_p7.sdf

Formula	C₁₁H₂₀N₃O₅S₃
MW	370.48
InChIKey	XACIEZJJSXJZMD-KBLYSCRUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.4704
PSA	168.38
MR	87.2498
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.70364
PM7_Total_Energy_ev	-4179.11188
PM7_Electronic_Energy_ev	-31444.61568
PM7_Dipole_Debye	14.00385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.618
PM7_LUMO_Energy_ev	-4.529
PM7_COSMO_Area_square_ang	333.27
PM7_COSMO_Volue_cubic_ang	394.96
PM7_Electron_Affinity_ev	4.529
PM7_Ionization_Energy_ev	12.618
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-8.5735
PM7_Electronigativity_ev	8.5735
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	9.08701968722957
OPENEYE_Name	ethyl-[(2~{R},4~{R})-2-(2-methoxyethyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]ammonium
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2[NH2+]CC)CCOC
Canonical_SMILES	COCCN1C[C@H]([NH2+]CC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/p+1/fC11H20N3O5S3/h13H,12H2/q+1
InChI_3D	1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,10,9,11,1,5,2,6,4,3,13,14,12,17,18,15,16,19,20,22,21/E:(15,16)(17,18)/F:m/E:m/CRV:21.6,22.6/rA:42cCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;;;;s7;s9;s5s9;;s6s10;;;;;s8s11;s3s4;s3s12d15d16;s4s13d17d18;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;3.284,3.3759,0;-3.4613,-3.0107,0;-.8653,-1.507,0;2.6398,2.6111,0;-1.7306,-2.0082,0;0,-1.0058,0;4.2857,.4965,0;1.9955,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-2.596,-2.5094,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;2.9016,3.698,0;3.6664,3.0537,0;3.6062,3.7583,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-3.894,-3.2613,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;3.0221,2.289,0;2.2574,2.9332,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.8527,.7464,0;4.7187,.7465,0;1.6131,2.1684,0;2.3779,1.5242,0;
Duplicates	DB03877_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03877_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03877_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03877_p7.sdf