CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02602 (2881)

Formula C₁₃H₁₄N₂O₅S₃

MW 374.44

InChIKey ICIXQGGQPKFQRL-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 1.6

logP 4.0824

PSA 151.77

MR 89.6074

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.09561

PM7_Total_Energy_ev -4163.8032

PM7_Electronic_Energy_ev -29275.267

PM7_Dipole_Debye 6.74624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 335.53

PM7_COSMO_Volue_cubic_ang 379.06

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.4693583078491335

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

SMILES c1cc(cc(c1)OC)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N

Canonical_SMILES COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)/f/h14H2

InChI_3D 1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)

AuxInfo 1/1/N:13,1,2,3,11,12,4,5,6,7,8,10,9,15,14,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:37cCCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;s11;;s7s12;;;;;;s8s13;s9s10;s9s14d16d17;s10s15d18d19;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s15;s15;/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;;-4.9903,-1.8877,0;0,-1.0058,0;4.2857,.4965,0;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;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-5.2416,-1.4554,0;-4.7391,-2.32,0;-5.4226,-2.1389,0;3.8527,.7464,0;4.7187,.7465,0;

Duplicates DB02602

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02602.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02602.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02602.sdf

Formula	C₁₃H₁₄N₂O₅S₃
MW	374.44
InChIKey	ICIXQGGQPKFQRL-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	1.6
logP	4.0824
PSA	151.77
MR	89.6074
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.09561
PM7_Total_Energy_ev	-4163.8032
PM7_Electronic_Energy_ev	-29275.267
PM7_Dipole_Debye	6.74624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	335.53
PM7_COSMO_Volue_cubic_ang	379.06
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.4693583078491335
OPENEYE_Name	(2~{S})-2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(cc(c1)OC)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N
Canonical_SMILES	COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)/f/h14H2
InChI_3D	1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
AuxInfo	1/1/N:13,1,2,3,11,12,4,5,6,7,8,10,9,15,14,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:37cCCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;s11;;s7s12;;;;;;s8s13;s9s10;s9s14d16d17;s10s15d18d19;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s15;s15;/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;;-4.9903,-1.8877,0;0,-1.0058,0;4.2857,.4965,0;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;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-5.2416,-1.4554,0;-4.7391,-2.32,0;-5.4226,-2.1389,0;3.8527,.7464,0;4.7187,.7465,0;
Duplicates	DB02602
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02602.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02602.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02602.sdf