CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13726_s0_t1 (11507)

Formula C₇H₁₀N₄O₂S

MW 214.24

InChIKey BRBKOPJOKNSWSG-IUIWLCSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 2.2935

PSA 132.94

MR 53.0402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.87957

PM7_Total_Energy_ev -2506.85187

PM7_Electronic_Energy_ev -13933.41352

PM7_Dipole_Debye 5.67598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 222.09

PM7_COSMO_Volue_cubic_ang 228.12

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 1.9530619590873328

OPENEYE_Name 2-(4-aminophenyl)sulfonylguanidine

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

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N=C(N)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/h9-10H2

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:m/CRV:14.6/rA:24nCCCCCCCNNNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7;d7;;;s6s11d12d13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;.866,5.5104,0;0,-1,0;1.7321,4.0104,0;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;.433,5.7604,0;1.299,5.7604,0;.433,-1.25,0;-.433,-1.25,0;2.1651,4.2604,0;1.7321,3.5104,0;

Duplicates DB13726_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t1.sdf

Formula	C₇H₁₀N₄O₂S
MW	214.24
InChIKey	BRBKOPJOKNSWSG-IUIWLCSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	2.2935
PSA	132.94
MR	53.0402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.87957
PM7_Total_Energy_ev	-2506.85187
PM7_Electronic_Energy_ev	-13933.41352
PM7_Dipole_Debye	5.67598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	222.09
PM7_COSMO_Volue_cubic_ang	228.12
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	1.9530619590873328
OPENEYE_Name	2-(4-aminophenyl)sulfonylguanidine
SMILES	c1cc(ccc1N)S(=O)(=O)N=C(N)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N=C(N)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/h9-10H2
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:m/CRV:14.6/rA:24nCCCCCCCNNNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7;d7;;;s6s11d12d13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;.866,5.5104,0;0,-1,0;1.7321,4.0104,0;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;.433,5.7604,0;1.299,5.7604,0;.433,-1.25,0;-.433,-1.25,0;2.1651,4.2604,0;1.7321,3.5104,0;
Duplicates	DB13726_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13726_s0_t1.sdf