CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02220_p7 (2476)

Formula C₁₄H₁₈N₃O₅S₃

MW 404.49

InChIKey RMOXCYSVWCHXII-VUJHIOJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.7742

PSA 168.38

MR 98.4738

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.41608

PM7_Total_Energy_ev -4519.99378

PM7_Electronic_Energy_ev -34738.75093

PM7_Dipole_Debye 13.95577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.648

PM7_LUMO_Energy_ev -4.661

PM7_COSMO_Area_square_ang 363.38

PM7_COSMO_Volue_cubic_ang 424.61

PM7_Electron_Affinity_ev 4.661

PM7_Ionization_Energy_ev 11.648

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -8.1545

PM7_Electronigativity_ev 8.1545

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 9.517084621439817

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

SMILES c1cc(cc(c1)OC)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)[NH2+]C

Canonical_SMILES C[NH2+][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)/p+1/fC14H18N3O5S3/h16H,15H2/q+1

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)/p+1/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:43cCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHH/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;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;-.9038,2.6111,0;-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;-.5214,2.9332,0;-1.2861,2.289,0;-1.2259,2.9935,0;-5.2416,-1.4554,0;-4.7391,-2.32,0;-5.4226,-2.1389,0;3.8527,.7464,0;4.7187,.7465,0;.1229,2.1684,0;-.6419,1.5242,0;

Duplicates DB02220_p7;DB03221_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p7.sdf

Formula	C₁₄H₁₈N₃O₅S₃
MW	404.49
InChIKey	RMOXCYSVWCHXII-VUJHIOJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.7742
PSA	168.38
MR	98.4738
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.41608
PM7_Total_Energy_ev	-4519.99378
PM7_Electronic_Energy_ev	-34738.75093
PM7_Dipole_Debye	13.95577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.648
PM7_LUMO_Energy_ev	-4.661
PM7_COSMO_Area_square_ang	363.38
PM7_COSMO_Volue_cubic_ang	424.61
PM7_Electron_Affinity_ev	4.661
PM7_Ionization_Energy_ev	11.648
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-8.1545
PM7_Electronigativity_ev	8.1545
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	9.517084621439817
OPENEYE_Name	[(2~{R},4~{R})-2-(3-methoxyphenyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-methyl-ammonium
SMILES	c1cc(cc(c1)OC)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)[NH2+]C
Canonical_SMILES	C[NH2+][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)/p+1/fC14H18N3O5S3/h16H,15H2/q+1
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)/p+1/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:43cCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHH/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;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;-.9038,2.6111,0;-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;-.5214,2.9332,0;-1.2861,2.289,0;-1.2259,2.9935,0;-5.2416,-1.4554,0;-4.7391,-2.32,0;-5.4226,-2.1389,0;3.8527,.7464,0;4.7187,.7465,0;.1229,2.1684,0;-.6419,1.5242,0;
Duplicates	DB02220_p7;DB03221_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02220_p7.sdf