CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13726_s0_t0 (11506)

Formula C₇H₁₀N₄O₂S

MW 214.24

InChIKey BRBKOPJOKNSWSG-ZMZQLXLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 2.2935

PSA 130.44

MR 53.0402

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.76234

PM7_Total_Energy_ev -2506.36387

PM7_Electronic_Energy_ev -14108.8504

PM7_Dipole_Debye 7.92346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 219.84

PM7_COSMO_Volue_cubic_ang 228.95

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.4846949037372594

OPENEYE_Name 1-(4-aminophenyl)sulfonylguanidine

SMILES c1cc(ccc1N)S(=O)(=O)NC(=N)N

Canonical_SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)/f/h9,11H,10H2

InChI_3D 1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:(1,2)(3,4)(12,13)/CRV:14.6/rA:24nCCCCCCCNNNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5;s7;s7;;;s6s11d12d13;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-1.7321,4.0104,0;0,-1,0;-.866,5.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,4.2604,0;.433,-1.25,0;-.433,-1.25,0;-1.299,5.7604,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates DB13726_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t0.sdf

Formula	C₇H₁₀N₄O₂S
MW	214.24
InChIKey	BRBKOPJOKNSWSG-ZMZQLXLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	2.2935
PSA	130.44
MR	53.0402
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.76234
PM7_Total_Energy_ev	-2506.36387
PM7_Electronic_Energy_ev	-14108.8504
PM7_Dipole_Debye	7.92346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	219.84
PM7_COSMO_Volue_cubic_ang	228.95
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.4846949037372594
OPENEYE_Name	1-(4-aminophenyl)sulfonylguanidine
SMILES	c1cc(ccc1N)S(=O)(=O)NC(=N)N
Canonical_SMILES	NC(=N)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)/f/h9,11H,10H2
InChI_3D	1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:(1,2)(3,4)(12,13)/CRV:14.6/rA:24nCCCCCCCNNNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5;s7;s7;;;s6s11d12d13;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-1.7321,4.0104,0;0,-1,0;-.866,5.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,4.2604,0;.433,-1.25,0;-.433,-1.25,0;-1.299,5.7604,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	DB13726_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t0.sdf