CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00576 (627)

Formula C₉H₁₀N₄O₂S₂

MW 270.32

InChIKey VACCAVUAMIDAGB-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.9645

PSA 134.59

MR 66.3931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.773

PM7_Total_Energy_ev -2927.95404

PM7_Electronic_Energy_ev -18290.43573

PM7_Dipole_Debye 9.86992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 254.08

PM7_COSMO_Volue_cubic_ang 286.27

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 4.022593218012081

OPENEYE_Name 4-amino-~{N}-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2nnc(s2)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C

InChI 1/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)/f/h13H

InChI_3D 1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)

AuxInfo 1/1/N:9,1,2,3,4,7,5,6,8,12,10,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:27nCCCCCCCCCNNNNOOSSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d7;d8s10;s5;s8;;;s7s8;s6s13d14d15;s1;s2;s3;s4;s9;s9;s9;s12;s12;s13;/rC:-5.7613,-1.3986,0;-4.5999,-2.6875,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;-5.5502,-2.3761,0;-4.0567,-1.0302,0;;-1.6198,0,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-6.2931,-3.0455,0;-2.571,.3086,0;-3.9833,.3821,0;-2.6444,-1.1037,0;-.8125,.5908,0;-3.3139,-.3608,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-6.1889,-3.5346,0;-6.7686,-2.8912,0;-2.6751,.7977,0;

Duplicates DB00576

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00576.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00576.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00576.sdf

Formula	C₉H₁₀N₄O₂S₂
MW	270.32
InChIKey	VACCAVUAMIDAGB-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.9645
PSA	134.59
MR	66.3931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.773
PM7_Total_Energy_ev	-2927.95404
PM7_Electronic_Energy_ev	-18290.43573
PM7_Dipole_Debye	9.86992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	254.08
PM7_COSMO_Volue_cubic_ang	286.27
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	4.022593218012081
OPENEYE_Name	4-amino-~{N}-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2nnc(s2)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C
InChI	1/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)/f/h13H
InChI_3D	1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)
AuxInfo	1/1/N:9,1,2,3,4,7,5,6,8,12,10,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:27nCCCCCCCCCNNNNOOSSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d7;d8s10;s5;s8;;;s7s8;s6s13d14d15;s1;s2;s3;s4;s9;s9;s9;s12;s12;s13;/rC:-5.7613,-1.3986,0;-4.5999,-2.6875,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;-5.5502,-2.3761,0;-4.0567,-1.0302,0;;-1.6198,0,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-6.2931,-3.0455,0;-2.571,.3086,0;-3.9833,.3821,0;-2.6444,-1.1037,0;-.8125,.5908,0;-3.3139,-.3608,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-6.1889,-3.5346,0;-6.7686,-2.8912,0;-2.6751,.7977,0;
Duplicates	DB00576
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00576.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00576.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00576.sdf