CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03598_p0 (3879)

Formula C₁₈H₂₁N₃O₆S₃

MW 471.56

InChIKey XSUAVPPTKHUTDX-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 4.1509

PSA 164.24

MR 119.742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.97892

PM7_Total_Energy_ev -5353.00772

PM7_Electronic_Energy_ev -45432.56124

PM7_Dipole_Debye 7.46251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 404.82

PM7_COSMO_Volue_cubic_ang 503.45

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.2667576736672053

OPENEYE_Name 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide

SMILES c1cc(cc(c1)OC)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4

Canonical_SMILES COc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1

InChI 1/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)/f/h19H2

InChI_3D 1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)

AuxInfo 1/1/N:17,1,2,3,13,14,15,16,11,4,5,18,6,7,12,8,10,9,21,20,19,24,25,22,23,27,26,28,30,29/E:(5,6)(7,8)(22,23)(24,25)/F:m/E:m/CRV:29.6,30.6/rA:51nCCCCCCCCCCCCCCCCCCNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;;s13;s14;;s12;s7s12;s13s14s18;;;;;;s15s16;s8s17;s9s10;s9s19d22d23;s10s21d24d25;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s21;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2575,2.874,0;2.6938,-.3126,0;-1.5225,2.8816,0;1.736,-.0013,0;-1.5181,1.8764,0;-2.3922,3.3855,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;;-1.7263,-2.0024,0;-2.5959,-.5011,0;-2.5962,-2.5063,0;-3.4658,-1.0049,0;-3.2647,4.8817,0;-.8653,-.5012,0;0,1.0058,0;-1.7306,-1.0024,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.4703,-2.0101,0;-2.3965,4.3855,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6923,3.1208,0;2.8483,-.7881,0;-1.0898,3.1322,0;.8677,-.9979,0;-1.2342,-1.914,0;-1.5542,-2.4719,0;-2.9175,-.1182,0;-2.2744,-.1183,0;-2.2735,-2.8882,0;-2.9155,-2.891,0;-3.9584,-1.0905,0;-3.6365,-.535,0;-3.5128,4.4476,0;-3.6988,5.1298,0;-3.0166,5.3158,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.8527,1.7522,0;4.7187,1.7523,0;

Duplicates DB03598_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p0.sdf

Formula	C₁₈H₂₁N₃O₆S₃
MW	471.56
InChIKey	XSUAVPPTKHUTDX-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	4.1509
PSA	164.24
MR	119.742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.97892
PM7_Total_Energy_ev	-5353.00772
PM7_Electronic_Energy_ev	-45432.56124
PM7_Dipole_Debye	7.46251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	404.82
PM7_COSMO_Volue_cubic_ang	503.45
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.2667576736672053
OPENEYE_Name	2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(cc(c1)OC)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4
Canonical_SMILES	COc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1
InChI	1/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)/f/h19H2
InChI_3D	1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
AuxInfo	1/1/N:17,1,2,3,13,14,15,16,11,4,5,18,6,7,12,8,10,9,21,20,19,24,25,22,23,27,26,28,30,29/E:(5,6)(7,8)(22,23)(24,25)/F:m/E:m/CRV:29.6,30.6/rA:51nCCCCCCCCCCCCCCCCCCNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;;s13;s14;;s12;s7s12;s13s14s18;;;;;;s15s16;s8s17;s9s10;s9s19d22d23;s10s21d24d25;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s21;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2575,2.874,0;2.6938,-.3126,0;-1.5225,2.8816,0;1.736,-.0013,0;-1.5181,1.8764,0;-2.3922,3.3855,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;;-1.7263,-2.0024,0;-2.5959,-.5011,0;-2.5962,-2.5063,0;-3.4658,-1.0049,0;-3.2647,4.8817,0;-.8653,-.5012,0;0,1.0058,0;-1.7306,-1.0024,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.4703,-2.0101,0;-2.3965,4.3855,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6923,3.1208,0;2.8483,-.7881,0;-1.0898,3.1322,0;.8677,-.9979,0;-1.2342,-1.914,0;-1.5542,-2.4719,0;-2.9175,-.1182,0;-2.2744,-.1183,0;-2.2735,-2.8882,0;-2.9155,-2.891,0;-3.9584,-1.0905,0;-3.6365,-.535,0;-3.5128,4.4476,0;-3.6988,5.1298,0;-3.0166,5.3158,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.8527,1.7522,0;4.7187,1.7523,0;
Duplicates	DB03598_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p0.sdf