CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02220_p0 (2475)

Formula C₁₄H₁₇N₃O₅S₃

MW 403.49

InChIKey RMOXCYSVWCHXII-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 4.1913

PSA 163.8

MR 97.2161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.04367

PM7_Total_Energy_ev -4513.0513

PM7_Electronic_Energy_ev -34251.82049

PM7_Dipole_Debye 6.73714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 361.66

PM7_COSMO_Volue_cubic_ang 421.21

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.437432660781841

OPENEYE_Name (2~{R},4~{R})-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

SMILES c1cc(cc(c1)OC)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)NC

Canonical_SMILES CN[C@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N

InChI 1/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/f/h15H2

InChI_3D 1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,5,4,11,7,8,6,12,10,9,16,17,15,20,21,18,19,22,23,25,24/E:(18,19)(20,21)/F:m/E:m/CRV:24.6,25.6/rA:42cCCCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;;s6s11;;;s7s11;;s12s13;;;;;s8s14;s9s10;s9s15d18d19;s10s16d20d21;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;/rC:-2.3775,-3.3879,0;-1.5144,-2.883,0;-3.2495,-2.8878,0;2.6938,.311,0;-2.3863,-1.3828,0;1.736,0,0;-1.5143,-1.8829,0;-3.2583,-1.8827,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;.0807,2.7866,0;-4.9903,-1.8877,0;0,-1.0058,0;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;-4.1257,-1.3852,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;-2.3754,-3.8879,0;-1.0806,-3.1317,0;-3.681,-3.1403,0;2.8483,.7865,0;-2.3862,-.8828,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;.5509,2.6165,0;-.3895,2.9567,0;.2508,3.2568,0;-5.2416,-1.4554,0;-4.7391,-2.32,0;-5.4226,-2.1389,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;

Duplicates DB02220_p0;DB03221_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p0.sdf

Formula	C₁₄H₁₇N₃O₅S₃
MW	403.49
InChIKey	RMOXCYSVWCHXII-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	4.1913
PSA	163.8
MR	97.2161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.04367
PM7_Total_Energy_ev	-4513.0513
PM7_Electronic_Energy_ev	-34251.82049
PM7_Dipole_Debye	6.73714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	361.66
PM7_COSMO_Volue_cubic_ang	421.21
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.437432660781841
OPENEYE_Name	(2~{R},4~{R})-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(cc(c1)OC)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)NC
Canonical_SMILES	CN[C@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI	1/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/f/h15H2
InChI_3D	1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,5,4,11,7,8,6,12,10,9,16,17,15,20,21,18,19,22,23,25,24/E:(18,19)(20,21)/F:m/E:m/CRV:24.6,25.6/rA:42cCCCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;;s6s11;;;s7s11;;s12s13;;;;;s8s14;s9s10;s9s15d18d19;s10s16d20d21;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;/rC:-2.3775,-3.3879,0;-1.5144,-2.883,0;-3.2495,-2.8878,0;2.6938,.311,0;-2.3863,-1.3828,0;1.736,0,0;-1.5143,-1.8829,0;-3.2583,-1.8827,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;.0807,2.7866,0;-4.9903,-1.8877,0;0,-1.0058,0;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;-4.1257,-1.3852,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;-2.3754,-3.8879,0;-1.0806,-3.1317,0;-3.681,-3.1403,0;2.8483,.7865,0;-2.3862,-.8828,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;.5509,2.6165,0;-.3895,2.9567,0;.2508,3.2568,0;-5.2416,-1.4554,0;-4.7391,-2.32,0;-5.4226,-2.1389,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;
Duplicates	DB02220_p0;DB03221_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p0.sdf