CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04081_p7 (4378)

Formula C₉H₁₅N₂O₄S₃

MW 311.41

InChIKey PYXFWOIZPYXNRU-PEQAXVPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 2.0576

PSA 155.91

MR 69.7398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.95414

PM7_Total_Energy_ev -3384.42891

PM7_Electronic_Energy_ev -22464.73513

PM7_Dipole_Debye 17.14024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.747

PM7_LUMO_Energy_ev -4.712

PM7_COSMO_Area_square_ang 282.33

PM7_COSMO_Volue_cubic_ang 322.59

PM7_Electron_Affinity_ev 4.712

PM7_Ionization_Energy_ev 12.747

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -8.7295

PM7_Electronigativity_ev 8.7295

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 9.484028655880524

OPENEYE_Name methyl-[(4~{S},6~{S})-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-4-yl]ammonium

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

Canonical_SMILES C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N

InChI 1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/p+1/fC9H15N2O4S3/h11H,10H2/q+1

InChI_3D 1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/p+1/t5-,7-/m0/s1

AuxInfo 1/1/N:8,9,5,1,7,2,6,4,3,10,11,12,13,14,15,16,17,18/E:(12,13)(14,15)/F:m/E:m/CRV:17.6,18.6/rA:33cCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;;s6s9;;;;;s3s4;s3s7d12d13;s4s10d14d15;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;-.9038,2.6111,0;4.2857,.4965,0;-.2595,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;-.5214,2.9332,0;-1.2861,2.289,0;-1.2259,2.9935,0;3.8527,.7464,0;4.7187,.7465,0;.1229,2.1684,0;-.6419,1.5242,0;

Duplicates DB04081_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p7.sdf

Formula	C₉H₁₅N₂O₄S₃
MW	311.41
InChIKey	PYXFWOIZPYXNRU-PEQAXVPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	2.0576
PSA	155.91
MR	69.7398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.95414
PM7_Total_Energy_ev	-3384.42891
PM7_Electronic_Energy_ev	-22464.73513
PM7_Dipole_Debye	17.14024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.747
PM7_LUMO_Energy_ev	-4.712
PM7_COSMO_Area_square_ang	282.33
PM7_COSMO_Volue_cubic_ang	322.59
PM7_Electron_Affinity_ev	4.712
PM7_Ionization_Energy_ev	12.747
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-8.7295
PM7_Electronigativity_ev	8.7295
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	9.484028655880524
OPENEYE_Name	methyl-[(4~{S},6~{S})-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-4-yl]ammonium
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)C(CC2[NH2+]C)C
Canonical_SMILES	C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI	1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/p+1/fC9H15N2O4S3/h11H,10H2/q+1
InChI_3D	1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/p+1/t5-,7-/m0/s1
AuxInfo	1/1/N:8,9,5,1,7,2,6,4,3,10,11,12,13,14,15,16,17,18/E:(12,13)(14,15)/F:m/E:m/CRV:17.6,18.6/rA:33cCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;;s6s9;;;;;s3s4;s3s7d12d13;s4s10d14d15;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;-.9038,2.6111,0;4.2857,.4965,0;-.2595,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;-.5214,2.9332,0;-1.2861,2.289,0;-1.2259,2.9935,0;3.8527,.7464,0;4.7187,.7465,0;.1229,2.1684,0;-.6419,1.5242,0;
Duplicates	DB04081_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p7.sdf